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/C0001-38257bb8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/C0001-38257bb8/inputs/seq.fa: 1 curr_seq: _GCUGCGGUGUGGAAGGAGUGGCUGGGUUGCGCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUGCGGUGUGGAAGGAGUGGCUGGGUUGCGCAGC 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/C0001-38257bb8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/C0001-38257bb8/inputs/seq.fa: 1 curr_seq: _GCUGCGGUGUGGAAGGAGUGGCUGGGUUGCGCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUGCGGUGUGGAAGGAGUGGCUGGGUUGCGCAGC 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/C0001-38257bb8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/C0001-38257bb8/inputs/seq.fa: 1 curr_seq: _GCUGCGGUGUGGAAGGAGUGGCUGGGUUGCGCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUGCGGUGUGGAAGGAGUGGCUGGGUUGCGCAGC 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/C0001-38257bb8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/C0001-38257bb8/inputs/seq.fa: 1 curr_seq: _GCUGCGGUGUGGAAGGAGUGGCUGGGUUGCGCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUGCGGUGUGGAAGGAGUGGCUGGGUUGCGCAGC 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/C0001-38257bb8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/C0001-38257bb8/inputs/seq.fa: 1 curr_seq: _GCUGCGGUGUGGAAGGAGUGGCUGGGUUGCGCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUGCGGUGUGGAAGGAGUGGCUGGGUUGCGCAGC 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/C0001-38257bb8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/C0001-38257bb8/inputs/seq.fa: 1 curr_seq: _GCUGCGGUGUGGAAGGAGUGGCUGGGUUGCGCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUGCGGUGUGGAAGGAGUGGCUGGGUUGCGCAGC 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/C0001-38257bb8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/C0001-38257bb8/inputs/seq.fa: 1 curr_seq: _GCUGCGGUGUGGAAGGAGUGGCUGGGUUGCGCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUGCGGUGUGGAAGGAGUGGCUGGGUUGCGCAGC 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/C0001-38257bb8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/C0001-38257bb8/inputs/seq.fa: 1 curr_seq: _GCUGCGGUGUGGAAGGAGUGGCUGGGUUGCGCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUGCGGUGUGGAAGGAGUGGCUGGGUUGCGCAGC 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/C0001-38257bb8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/C0001-38257bb8/inputs/seq.fa: 1 curr_seq: _GCUGCGGUGUGGAAGGAGUGGCUGGGUUGCGCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUGCGGUGUGGAAGGAGUGGCUGGGUUGCGCAGC 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/C0001-38257bb8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/C0001-38257bb8/inputs/seq.fa: 1 curr_seq: _GCUGCGGUGUGGAAGGAGUGGCUGGGUUGCGCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUGCGGUGUGGAAGGAGUGGCUGGGUUGCGCAGC 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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: -131.564405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.564405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.564405 (E_RNA) where: Base-Base interactions energy: -1.689 where: short stacking energy: -1.689 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -131.564405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.564405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.564405 (E_RNA) where: Base-Base interactions energy: -1.689 where: short stacking energy: -1.689 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -131.564405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.564405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.564405 (E_RNA) where: Base-Base interactions energy: -1.689 where: short stacking energy: -1.689 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -131.564405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.564405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.564405 (E_RNA) where: Base-Base interactions energy: -1.689 where: short stacking energy: -1.689 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -131.564405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.564405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.564405 (E_RNA) where: Base-Base interactions energy: -1.689 where: short stacking energy: -1.689 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 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: 1 Temperature: 1.150000 Total energy: -131.564405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.564405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.564405 (E_RNA) where: Base-Base interactions energy: -1.689 where: short stacking energy: -1.689 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 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: 1 Temperature: 1.200000 Total energy: -131.564405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.564405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.564405 (E_RNA) where: Base-Base interactions energy: -1.689 where: short stacking energy: -1.689 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -131.564405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.564405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.564405 (E_RNA) where: Base-Base interactions energy: -1.689 where: short stacking energy: -1.689 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -131.564405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.564405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.564405 (E_RNA) where: Base-Base interactions energy: -1.689 where: short stacking energy: -1.689 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -131.564405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.564405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.564405 (E_RNA) where: Base-Base interactions energy: -1.689 where: short stacking energy: -1.689 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -224.508844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.508844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.508844 (E_RNA) where: Base-Base interactions energy: -104.974 where: short stacking energy: -104.974 Base-Backbone interact. energy: 0.809 local terms energy: -120.343325 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -27.057 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -186.961033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.961033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.961033 (E_RNA) where: Base-Base interactions energy: -85.691 where: short stacking energy: -84.053 Base-Backbone interact. energy: -0.963 local terms energy: -100.307011 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -18.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -215.693305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.693305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.693305 (E_RNA) where: Base-Base interactions energy: -104.383 where: short stacking energy: -104.383 Base-Backbone interact. energy: 0.213 local terms energy: -111.523677 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -26.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -178.725570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.725570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.725570 (E_RNA) where: Base-Base interactions energy: -87.046 where: short stacking energy: -79.910 Base-Backbone interact. energy: -0.024 local terms energy: -91.655507 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -12.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -161.569979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.569979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.569979 (E_RNA) where: Base-Base interactions energy: -69.911 where: short stacking energy: -57.244 Base-Backbone interact. energy: -0.149 local terms energy: -91.510217 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -152.526281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.526281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.526281 (E_RNA) where: Base-Base interactions energy: -63.503 where: short stacking energy: -56.783 Base-Backbone interact. energy: -0.360 local terms energy: -88.663370 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -10.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -175.049433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.049433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.049433 (E_RNA) where: Base-Base interactions energy: -82.537 where: short stacking energy: -60.406 Base-Backbone interact. energy: -0.266 local terms energy: -92.246544 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -11.167 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -143.195250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.195250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.195250 (E_RNA) where: Base-Base interactions energy: -68.071 where: short stacking energy: -68.071 Base-Backbone interact. energy: -0.022 local terms energy: -75.102089 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -8.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -130.987443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.987443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.987443 (E_RNA) where: Base-Base interactions energy: -1.689 where: short stacking energy: -1.689 Base-Backbone interact. energy: -0.000 local terms energy: -129.298692 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -8.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -130.987443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.987443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.987443 (E_RNA) where: Base-Base interactions energy: -1.689 where: short stacking energy: -1.689 Base-Backbone interact. energy: -0.000 local terms energy: -129.298692 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -8.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -230.509965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.509965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.509965 (E_RNA) where: Base-Base interactions energy: -114.898 where: short stacking energy: -114.898 Base-Backbone interact. energy: -0.800 local terms energy: -114.811697 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -23.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -274.698974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.698974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.698974 (E_RNA) where: Base-Base interactions energy: -166.800 where: short stacking energy: -93.939 Base-Backbone interact. energy: -1.358 local terms energy: -106.541532 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -24.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -271.447487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.447487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.447487 (E_RNA) where: Base-Base interactions energy: -165.168 where: short stacking energy: -102.683 Base-Backbone interact. energy: -0.916 local terms energy: -105.363541 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -23.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -217.948689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.948689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.948689 (E_RNA) where: Base-Base interactions energy: -119.943 where: short stacking energy: -84.730 Base-Backbone interact. energy: -0.153 local terms energy: -97.852650 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -17.933 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -178.097282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.097282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.097282 (E_RNA) where: Base-Base interactions energy: -83.739 where: short stacking energy: -82.286 Base-Backbone interact. energy: -0.350 local terms energy: -94.007857 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -7.929 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: 3 Temperature: 1.150000 Total energy: -225.764597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.764597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.764597 (E_RNA) where: Base-Base interactions energy: -127.981 where: short stacking energy: -83.833 Base-Backbone interact. energy: -0.121 local terms energy: -97.661990 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -19.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -146.885157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.885157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.885157 (E_RNA) where: Base-Base interactions energy: -60.550 where: short stacking energy: -56.610 Base-Backbone interact. energy: -0.144 local terms energy: -86.191320 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -9.537 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: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -147.145948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.145948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.145948 (E_RNA) where: Base-Base interactions energy: -69.327 where: short stacking energy: -46.417 Base-Backbone interact. energy: -0.134 local terms energy: -77.685522 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -3.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -134.669022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.669022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.669022 (E_RNA) where: Base-Base interactions energy: -43.608 where: short stacking energy: -44.508 Base-Backbone interact. energy: -1.461 local terms energy: -89.600255 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -6.678 tors. eta vs tors. theta energy: -10.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -258.422336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.422336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.422336 (E_RNA) where: Base-Base interactions energy: -174.595 where: short stacking energy: -85.263 Base-Backbone interact. energy: -0.574 local terms energy: -83.253376 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -14.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -282.953180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.953180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.953180 (E_RNA) where: Base-Base interactions energy: -165.918 where: short stacking energy: -86.419 Base-Backbone interact. energy: -0.501 local terms energy: -116.534930 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -16.257 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -218.101013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.101013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.101013 (E_RNA) where: Base-Base interactions energy: -110.191 where: short stacking energy: -97.120 Base-Backbone interact. energy: 0.302 local terms energy: -108.212072 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -18.669 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: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -303.851379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.851379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.851379 (E_RNA) where: Base-Base interactions energy: -187.108 where: short stacking energy: -103.780 Base-Backbone interact. energy: -1.067 local terms energy: -115.677053 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -23.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -220.680098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.680098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.680098 (E_RNA) where: Base-Base interactions energy: -126.227 where: short stacking energy: -69.462 Base-Backbone interact. energy: -0.103 local terms energy: -94.349516 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -15.283 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: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -298.758684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.758684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.758684 (E_RNA) where: Base-Base interactions energy: -185.667 where: short stacking energy: -89.159 Base-Backbone interact. energy: -1.012 local terms energy: -112.080187 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -20.899 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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -166.716584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.716584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.716584 (E_RNA) where: Base-Base interactions energy: -76.081 where: short stacking energy: -68.235 Base-Backbone interact. energy: -0.465 local terms energy: -90.170431 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -15.606 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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -143.572905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.572905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.572905 (E_RNA) where: Base-Base interactions energy: -74.368 where: short stacking energy: -64.348 Base-Backbone interact. energy: -0.328 local terms energy: -68.877425 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -5.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -137.158510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.158510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.158510 (E_RNA) where: Base-Base interactions energy: -59.009 where: short stacking energy: -45.669 Base-Backbone interact. energy: -0.122 local terms energy: -78.027670 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -7.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -259.555020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.555020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.555020 (E_RNA) where: Base-Base interactions energy: -167.124 where: short stacking energy: -84.636 Base-Backbone interact. energy: -1.052 local terms energy: -91.379548 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -13.117 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: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -128.704883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.704883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.704883 (E_RNA) where: Base-Base interactions energy: -54.749 where: short stacking energy: -48.327 Base-Backbone interact. energy: 0.638 local terms energy: -74.594497 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -5.589 tors. eta vs tors. theta energy: -5.155 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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -289.122343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.122343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.122343 (E_RNA) where: Base-Base interactions energy: -187.580 where: short stacking energy: -83.217 Base-Backbone interact. energy: -0.869 local terms energy: -100.673499 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -14.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -316.870096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.870096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.870096 (E_RNA) where: Base-Base interactions energy: -211.036 where: short stacking energy: -101.979 Base-Backbone interact. energy: -0.163 local terms energy: -105.671347 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -19.737 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: 5 Temperature: 1.000000 Total energy: -197.607916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.607916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.607916 (E_RNA) where: Base-Base interactions energy: -88.551 where: short stacking energy: -85.646 Base-Backbone interact. energy: 0.105 local terms energy: -109.161662 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -18.591 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: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -338.960181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.960181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.960181 (E_RNA) where: Base-Base interactions energy: -223.003 where: short stacking energy: -122.374 Base-Backbone interact. energy: -1.206 local terms energy: -114.751456 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -31.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -250.070200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.070200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.070200 (E_RNA) where: Base-Base interactions energy: -150.034 where: short stacking energy: -77.835 Base-Backbone interact. energy: -0.151 local terms energy: -99.884993 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -16.949 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: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -149.169821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.169821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.169821 (E_RNA) where: Base-Base interactions energy: -70.369 where: short stacking energy: -62.499 Base-Backbone interact. energy: -0.218 local terms energy: -78.582892 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -5.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -159.891677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.891677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.891677 (E_RNA) where: Base-Base interactions energy: -79.389 where: short stacking energy: -55.238 Base-Backbone interact. energy: 0.458 local terms energy: -80.960877 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -3.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -284.215341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.215341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.215341 (E_RNA) where: Base-Base interactions energy: -178.167 where: short stacking energy: -96.165 Base-Backbone interact. energy: -0.030 local terms energy: -106.018375 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -132.672103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.672103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.672103 (E_RNA) where: Base-Base interactions energy: -57.813 where: short stacking energy: -46.645 Base-Backbone interact. energy: -0.094 local terms energy: -74.764487 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -3.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -128.230115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.230115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.230115 (E_RNA) where: Base-Base interactions energy: -55.005 where: short stacking energy: -48.886 Base-Backbone interact. energy: -1.137 local terms energy: -72.088436 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -12.771 flat angles P-C4'-P energy: -3.851 tors. eta vs tors. theta energy: -13.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -332.686954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.686954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.686954 (E_RNA) where: Base-Base interactions energy: -206.932 where: short stacking energy: -114.498 Base-Backbone interact. energy: -0.067 local terms energy: -125.687412 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -29.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -300.295499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.295499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.295499 (E_RNA) where: Base-Base interactions energy: -199.706 where: short stacking energy: -92.267 Base-Backbone interact. energy: 0.874 local terms energy: -101.462914 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -338.783959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.783959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.783959 (E_RNA) where: Base-Base interactions energy: -218.245 where: short stacking energy: -99.096 Base-Backbone interact. energy: -0.410 local terms energy: -120.128943 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -29.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -225.379920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.379920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.379920 (E_RNA) where: Base-Base interactions energy: -129.885 where: short stacking energy: -76.510 Base-Backbone interact. energy: -0.151 local terms energy: -95.343456 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -11.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -251.058001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.058001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.058001 (E_RNA) where: Base-Base interactions energy: -154.910 where: short stacking energy: -83.387 Base-Backbone interact. energy: -0.240 local terms energy: -95.907779 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -17.880 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: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -159.893063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.893063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.893063 (E_RNA) where: Base-Base interactions energy: -70.362 where: short stacking energy: -65.690 Base-Backbone interact. energy: 0.842 local terms energy: -90.373616 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -7.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -287.675129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.675129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.675129 (E_RNA) where: Base-Base interactions energy: -182.584 where: short stacking energy: -97.400 Base-Backbone interact. energy: 0.998 local terms energy: -106.089408 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -29.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -137.551371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.551371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.551371 (E_RNA) where: Base-Base interactions energy: -65.503 where: short stacking energy: -45.429 Base-Backbone interact. energy: 0.188 local terms energy: -72.236780 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -14.596 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: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -133.806999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.806999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.806999 (E_RNA) where: Base-Base interactions energy: -53.162 where: short stacking energy: -52.931 Base-Backbone interact. energy: -0.524 local terms energy: -80.120753 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -4.517 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: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -117.318691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.318691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.318691 (E_RNA) where: Base-Base interactions energy: -54.992 where: short stacking energy: -54.127 Base-Backbone interact. energy: 0.284 local terms energy: -62.610948 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -4.525 tors. eta vs tors. theta energy: -4.593 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: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -337.553572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.553572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.553572 (E_RNA) where: Base-Base interactions energy: -217.144 where: short stacking energy: -117.805 Base-Backbone interact. energy: 0.493 local terms energy: -120.902850 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -26.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -353.820534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.820534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.820534 (E_RNA) where: Base-Base interactions energy: -230.590 where: short stacking energy: -115.506 Base-Backbone interact. energy: -0.188 local terms energy: -123.042442 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -26.850 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: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -293.708133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.708133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.708133 (E_RNA) where: Base-Base interactions energy: -197.565 where: short stacking energy: -89.027 Base-Backbone interact. energy: -0.696 local terms energy: -95.447850 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -14.008 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: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -273.561654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.561654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.561654 (E_RNA) where: Base-Base interactions energy: -171.693 where: short stacking energy: -90.550 Base-Backbone interact. energy: 0.243 local terms energy: -102.111261 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -16.722 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: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -224.583789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.583789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.583789 (E_RNA) where: Base-Base interactions energy: -137.184 where: short stacking energy: -77.429 Base-Backbone interact. energy: -1.346 local terms energy: -86.054240 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -10.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -309.566504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.566504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.566504 (E_RNA) where: Base-Base interactions energy: -198.487 where: short stacking energy: -80.504 Base-Backbone interact. energy: 0.622 local terms energy: -111.701688 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -21.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -187.515919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.515919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.515919 (E_RNA) where: Base-Base interactions energy: -94.900 where: short stacking energy: -64.542 Base-Backbone interact. energy: -1.576 local terms energy: -91.039254 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -13.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -137.065704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.065704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.065704 (E_RNA) where: Base-Base interactions energy: -54.461 where: short stacking energy: -43.643 Base-Backbone interact. energy: -0.634 local terms energy: -81.970732 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -118.761063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.761063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.761063 (E_RNA) where: Base-Base interactions energy: -42.657 where: short stacking energy: -38.482 Base-Backbone interact. energy: -0.201 local terms energy: -75.902544 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: 0.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -124.285162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.285162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.285162 (E_RNA) where: Base-Base interactions energy: -52.093 where: short stacking energy: -41.083 Base-Backbone interact. energy: 1.761 local terms energy: -73.953141 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -0.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -361.506635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.506635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.506635 (E_RNA) where: Base-Base interactions energy: -228.602 where: short stacking energy: -127.579 Base-Backbone interact. energy: -0.114 local terms energy: -132.790880 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -327.349848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.349848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.349848 (E_RNA) where: Base-Base interactions energy: -207.895 where: short stacking energy: -121.628 Base-Backbone interact. energy: -0.202 local terms energy: -119.253093 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -279.745899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.745899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.745899 (E_RNA) where: Base-Base interactions energy: -171.568 where: short stacking energy: -87.962 Base-Backbone interact. energy: 1.098 local terms energy: -109.275586 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -14.944 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: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -277.057890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.057890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.057890 (E_RNA) where: Base-Base interactions energy: -174.796 where: short stacking energy: -91.524 Base-Backbone interact. energy: -0.051 local terms energy: -102.210863 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -19.378 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: 8 Temperature: 1.100000 Total energy: -316.715493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.715493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.715493 (E_RNA) where: Base-Base interactions energy: -205.094 where: short stacking energy: -99.533 Base-Backbone interact. energy: -0.682 local terms energy: -110.939138 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -29.497 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: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -215.032145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.032145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.032145 (E_RNA) where: Base-Base interactions energy: -120.542 where: short stacking energy: -69.748 Base-Backbone interact. energy: -1.464 local terms energy: -93.025879 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -10.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -182.200708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.200708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.200708 (E_RNA) where: Base-Base interactions energy: -104.699 where: short stacking energy: -61.307 Base-Backbone interact. energy: -0.988 local terms energy: -76.513774 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -8.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -177.494182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.494182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.494182 (E_RNA) where: Base-Base interactions energy: -98.292 where: short stacking energy: -59.036 Base-Backbone interact. energy: -0.722 local terms energy: -78.480039 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -0.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -134.255941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.255941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.255941 (E_RNA) where: Base-Base interactions energy: -62.620 where: short stacking energy: -54.343 Base-Backbone interact. energy: -0.215 local terms energy: -71.421057 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -9.994 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -6.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -120.233631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.233631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.233631 (E_RNA) where: Base-Base interactions energy: -45.032 where: short stacking energy: -41.330 Base-Backbone interact. energy: -0.197 local terms energy: -75.003848 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: 0.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -353.921495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.921495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.921495 (E_RNA) where: Base-Base interactions energy: -220.594 where: short stacking energy: -113.226 Base-Backbone interact. energy: -0.075 local terms energy: -133.253246 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -34.014 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: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -332.351307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.351307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.351307 (E_RNA) where: Base-Base interactions energy: -208.544 where: short stacking energy: -111.554 Base-Backbone interact. energy: -1.183 local terms energy: -122.624066 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -272.516052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.516052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.516052 (E_RNA) where: Base-Base interactions energy: -166.421 where: short stacking energy: -94.395 Base-Backbone interact. energy: -0.315 local terms energy: -105.780219 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -12.117 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: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -321.116593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.116593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.116593 (E_RNA) where: Base-Base interactions energy: -214.722 where: short stacking energy: -106.624 Base-Backbone interact. energy: -1.783 local terms energy: -104.611636 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -25.500 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: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -268.105939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.105939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.105939 (E_RNA) where: Base-Base interactions energy: -178.321 where: short stacking energy: -79.577 Base-Backbone interact. energy: -0.969 local terms energy: -88.816093 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -13.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -275.672203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.672203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.672203 (E_RNA) where: Base-Base interactions energy: -172.770 where: short stacking energy: -97.136 Base-Backbone interact. energy: -0.751 local terms energy: -102.151257 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -23.726 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: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -219.476756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.476756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.476756 (E_RNA) where: Base-Base interactions energy: -131.041 where: short stacking energy: -76.633 Base-Backbone interact. energy: 0.540 local terms energy: -88.975815 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -7.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -152.499025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.499025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.499025 (E_RNA) where: Base-Base interactions energy: -56.376 where: short stacking energy: -56.376 Base-Backbone interact. energy: -0.383 local terms energy: -95.740543 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -7.347 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: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -187.598917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.598917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.598917 (E_RNA) where: Base-Base interactions energy: -109.459 where: short stacking energy: -57.821 Base-Backbone interact. energy: -1.082 local terms energy: -77.057602 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -1.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -121.291050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.291050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.291050 (E_RNA) where: Base-Base interactions energy: -54.466 where: short stacking energy: -46.634 Base-Backbone interact. energy: -0.193 local terms energy: -66.631705 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -10.225 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -5.055 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: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -368.101392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.101392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.101392 (E_RNA) where: Base-Base interactions energy: -230.808 where: short stacking energy: -121.502 Base-Backbone interact. energy: -0.117 local terms energy: -137.175656 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -38.164 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: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -353.945753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.945753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.945753 (E_RNA) where: Base-Base interactions energy: -233.652 where: short stacking energy: -119.260 Base-Backbone interact. energy: -0.045 local terms energy: -120.248567 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -29.297 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: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -327.586390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.586390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.586390 (E_RNA) where: Base-Base interactions energy: -216.100 where: short stacking energy: -106.052 Base-Backbone interact. energy: -0.034 local terms energy: -111.452273 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -24.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -230.848811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.848811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.848811 (E_RNA) where: Base-Base interactions energy: -144.347 where: short stacking energy: -83.015 Base-Backbone interact. energy: -0.281 local terms energy: -86.220540 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -16.574 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: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -296.048805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.048805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.048805 (E_RNA) where: Base-Base interactions energy: -178.308 where: short stacking energy: -89.864 Base-Backbone interact. energy: -0.303 local terms energy: -117.437507 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -26.433 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: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -257.768718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.768718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.768718 (E_RNA) where: Base-Base interactions energy: -151.802 where: short stacking energy: -88.370 Base-Backbone interact. energy: 2.826 local terms energy: -108.792714 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -17.222 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: 1 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -206.891910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.891910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.891910 (E_RNA) where: Base-Base interactions energy: -134.234 where: short stacking energy: -68.612 Base-Backbone interact. energy: -1.263 local terms energy: -71.394692 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -5.864 tors. eta vs tors. theta energy: -7.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -141.726040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.726040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.726040 (E_RNA) where: Base-Base interactions energy: -55.861 where: short stacking energy: -50.835 Base-Backbone interact. energy: -0.054 local terms energy: -85.810944 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -10.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -207.312959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.312959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.312959 (E_RNA) where: Base-Base interactions energy: -128.195 where: short stacking energy: -80.042 Base-Backbone interact. energy: -0.205 local terms energy: -78.913138 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -9.447 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: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -136.909687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.909687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.909687 (E_RNA) where: Base-Base interactions energy: -55.000 where: short stacking energy: -44.750 Base-Backbone interact. energy: -0.458 local terms energy: -81.450971 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -347.912316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.912316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.912316 (E_RNA) where: Base-Base interactions energy: -224.368 where: short stacking energy: -116.702 Base-Backbone interact. energy: -0.090 local terms energy: -123.454511 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -30.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -332.042452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.042452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.042452 (E_RNA) where: Base-Base interactions energy: -231.857 where: short stacking energy: -97.826 Base-Backbone interact. energy: 0.640 local terms energy: -100.824867 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -16.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -339.790911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.790911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.790911 (E_RNA) where: Base-Base interactions energy: -228.694 where: short stacking energy: -101.160 Base-Backbone interact. energy: -0.818 local terms energy: -110.278777 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -15.405 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: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -374.420286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.420286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.420286 (E_RNA) where: Base-Base interactions energy: -266.299 where: short stacking energy: -120.135 Base-Backbone interact. energy: -0.031 local terms energy: -108.090240 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -29.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -223.041853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.041853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.041853 (E_RNA) where: Base-Base interactions energy: -124.674 where: short stacking energy: -69.681 Base-Backbone interact. energy: -0.837 local terms energy: -97.530057 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -10.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -231.016326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.016326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.016326 (E_RNA) where: Base-Base interactions energy: -138.135 where: short stacking energy: -79.753 Base-Backbone interact. energy: 0.345 local terms energy: -93.226733 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -14.232 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: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -238.911694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.911694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.911694 (E_RNA) where: Base-Base interactions energy: -143.879 where: short stacking energy: -76.437 Base-Backbone interact. energy: 0.237 local terms energy: -95.269882 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -9.850 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: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -222.959236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.959236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.959236 (E_RNA) where: Base-Base interactions energy: -123.177 where: short stacking energy: -66.695 Base-Backbone interact. energy: -0.181 local terms energy: -99.601787 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -18.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -134.671939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.671939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.671939 (E_RNA) where: Base-Base interactions energy: -66.669 where: short stacking energy: -53.901 Base-Backbone interact. energy: -0.198 local terms energy: -67.804612 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -6.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -127.221197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.221197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.221197 (E_RNA) where: Base-Base interactions energy: -42.870 where: short stacking energy: -42.870 Base-Backbone interact. energy: -0.312 local terms energy: -84.038875 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -6.642 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: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -360.646063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.646063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.646063 (E_RNA) where: Base-Base interactions energy: -245.491 where: short stacking energy: -110.007 Base-Backbone interact. energy: 0.909 local terms energy: -116.064581 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -30.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -341.835589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.835589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.835589 (E_RNA) where: Base-Base interactions energy: -226.108 where: short stacking energy: -111.463 Base-Backbone interact. energy: -0.253 local terms energy: -115.474577 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -28.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -371.608280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.608280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.608280 (E_RNA) where: Base-Base interactions energy: -253.618 where: short stacking energy: -126.337 Base-Backbone interact. energy: -1.084 local terms energy: -116.905482 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -339.759530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.759530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.759530 (E_RNA) where: Base-Base interactions energy: -229.911 where: short stacking energy: -115.449 Base-Backbone interact. energy: -0.340 local terms energy: -109.508233 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -25.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -259.479231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.479231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.479231 (E_RNA) where: Base-Base interactions energy: -160.722 where: short stacking energy: -94.130 Base-Backbone interact. energy: -0.227 local terms energy: -98.529923 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -20.249 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: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -204.842186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.842186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.842186 (E_RNA) where: Base-Base interactions energy: -108.080 where: short stacking energy: -73.226 Base-Backbone interact. energy: -1.114 local terms energy: -95.648549 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -19.360 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: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -236.223222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.223222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.223222 (E_RNA) where: Base-Base interactions energy: -156.331 where: short stacking energy: -76.412 Base-Backbone interact. energy: -0.465 local terms energy: -79.426923 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -12.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -218.861903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.861903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.861903 (E_RNA) where: Base-Base interactions energy: -135.676 where: short stacking energy: -71.714 Base-Backbone interact. energy: -1.333 local terms energy: -81.852823 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -6.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -139.226587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.226587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.226587 (E_RNA) where: Base-Base interactions energy: -60.251 where: short stacking energy: -57.395 Base-Backbone interact. energy: -0.239 local terms energy: -78.736682 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -2.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -126.868446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.868446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.868446 (E_RNA) where: Base-Base interactions energy: -60.471 where: short stacking energy: -42.473 Base-Backbone interact. energy: -0.322 local terms energy: -66.075370 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -5.418 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: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -370.599111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.599111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.599111 (E_RNA) where: Base-Base interactions energy: -244.114 where: short stacking energy: -122.675 Base-Backbone interact. energy: -0.549 local terms energy: -125.936541 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -382.787254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.787254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.787254 (E_RNA) where: Base-Base interactions energy: -255.280 where: short stacking energy: -119.607 Base-Backbone interact. energy: -0.160 local terms energy: -127.346835 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -31.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -341.492962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.492962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.492962 (E_RNA) where: Base-Base interactions energy: -215.456 where: short stacking energy: -110.780 Base-Backbone interact. energy: -0.319 local terms energy: -125.718305 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -365.038937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.038937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.038937 (E_RNA) where: Base-Base interactions energy: -248.994 where: short stacking energy: -117.939 Base-Backbone interact. energy: 0.284 local terms energy: -116.329036 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -263.071094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.071094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.071094 (E_RNA) where: Base-Base interactions energy: -169.811 where: short stacking energy: -87.737 Base-Backbone interact. energy: -1.429 local terms energy: -91.831266 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -15.090 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: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -261.297532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.297532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.297532 (E_RNA) where: Base-Base interactions energy: -164.998 where: short stacking energy: -79.518 Base-Backbone interact. energy: -0.506 local terms energy: -95.793668 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -17.811 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: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -158.340409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.340409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.340409 (E_RNA) where: Base-Base interactions energy: -86.391 where: short stacking energy: -61.435 Base-Backbone interact. energy: -0.133 local terms energy: -71.816671 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -3.196 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: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -237.701094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.701094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.701094 (E_RNA) where: Base-Base interactions energy: -136.036 where: short stacking energy: -57.236 Base-Backbone interact. energy: -0.355 local terms energy: -101.310649 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -13.641 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: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -125.711849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.711849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.711849 (E_RNA) where: Base-Base interactions energy: -50.152 where: short stacking energy: -30.939 Base-Backbone interact. energy: -0.382 local terms energy: -75.178180 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -5.207 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: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -125.551546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.551546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.551546 (E_RNA) where: Base-Base interactions energy: -72.047 where: short stacking energy: -46.856 Base-Backbone interact. energy: -0.187 local terms energy: -53.318319 where: bonds (distance) C4'-P energy: -9.679 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -4.909 tors. eta vs tors. theta energy: -1.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -398.874129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.874129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.874129 (E_RNA) where: Base-Base interactions energy: -272.762 where: short stacking energy: -133.870 Base-Backbone interact. energy: -0.242 local terms energy: -125.870595 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -31.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -372.115842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.115842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.115842 (E_RNA) where: Base-Base interactions energy: -249.934 where: short stacking energy: -123.413 Base-Backbone interact. energy: -1.576 local terms energy: -120.606645 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -31.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -380.426338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.426338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.426338 (E_RNA) where: Base-Base interactions energy: -265.261 where: short stacking energy: -122.552 Base-Backbone interact. energy: -0.184 local terms energy: -114.981807 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -31.599 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: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -331.509303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.509303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.509303 (E_RNA) where: Base-Base interactions energy: -219.521 where: short stacking energy: -118.694 Base-Backbone interact. energy: -0.062 local terms energy: -111.926767 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -28.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -281.046925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.046925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.046925 (E_RNA) where: Base-Base interactions energy: -175.951 where: short stacking energy: -95.726 Base-Backbone interact. energy: -0.190 local terms energy: -104.906351 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -18.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -251.140553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.140553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.140553 (E_RNA) where: Base-Base interactions energy: -149.384 where: short stacking energy: -85.491 Base-Backbone interact. energy: -0.090 local terms energy: -101.666982 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -242.290129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.290129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.290129 (E_RNA) where: Base-Base interactions energy: -148.061 where: short stacking energy: -82.031 Base-Backbone interact. energy: 0.841 local terms energy: -95.070298 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -13.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -146.573079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.573079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.573079 (E_RNA) where: Base-Base interactions energy: -77.837 where: short stacking energy: -57.338 Base-Backbone interact. energy: -1.691 local terms energy: -67.045485 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -6.154 tors. eta vs tors. theta energy: 1.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -130.681615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.681615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.681615 (E_RNA) where: Base-Base interactions energy: -51.816 where: short stacking energy: -41.795 Base-Backbone interact. energy: -0.362 local terms energy: -78.502820 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -123.433348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.433348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.433348 (E_RNA) where: Base-Base interactions energy: -49.742 where: short stacking energy: -46.307 Base-Backbone interact. energy: -0.586 local terms energy: -73.105012 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -6.716 tors. eta vs tors. theta energy: -1.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -393.953542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.953542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.953542 (E_RNA) where: Base-Base interactions energy: -263.257 where: short stacking energy: -123.675 Base-Backbone interact. energy: -1.974 local terms energy: -128.722528 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -30.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -389.786905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.786905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.786905 (E_RNA) where: Base-Base interactions energy: -258.892 where: short stacking energy: -122.611 Base-Backbone interact. energy: -0.185 local terms energy: -130.710032 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -340.432561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.432561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.432561 (E_RNA) where: Base-Base interactions energy: -223.107 where: short stacking energy: -105.312 Base-Backbone interact. energy: -0.555 local terms energy: -116.769791 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -24.599 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: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -332.266638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.266638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.266638 (E_RNA) where: Base-Base interactions energy: -211.668 where: short stacking energy: -104.637 Base-Backbone interact. energy: -0.157 local terms energy: -120.441139 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -256.432131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.432131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.432131 (E_RNA) where: Base-Base interactions energy: -160.165 where: short stacking energy: -76.041 Base-Backbone interact. energy: -0.549 local terms energy: -95.718413 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -12.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -260.839219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.839219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.839219 (E_RNA) where: Base-Base interactions energy: -160.600 where: short stacking energy: -72.923 Base-Backbone interact. energy: -0.615 local terms energy: -99.623821 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -9.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -214.993775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.993775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.993775 (E_RNA) where: Base-Base interactions energy: -127.390 where: short stacking energy: -69.032 Base-Backbone interact. energy: -0.437 local terms energy: -87.167268 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -16.115 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: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -132.264827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.264827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.264827 (E_RNA) where: Base-Base interactions energy: -54.900 where: short stacking energy: -51.455 Base-Backbone interact. energy: -0.454 local terms energy: -76.910749 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -6.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -141.394600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.394600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.394600 (E_RNA) where: Base-Base interactions energy: -52.334 where: short stacking energy: -48.894 Base-Backbone interact. energy: -0.187 local terms energy: -88.873522 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -8.026 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: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -135.343949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.343949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.343949 (E_RNA) where: Base-Base interactions energy: -59.572 where: short stacking energy: -50.052 Base-Backbone interact. energy: -0.120 local terms energy: -75.651473 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -398.478664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.478664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.478664 (E_RNA) where: Base-Base interactions energy: -272.009 where: short stacking energy: -133.185 Base-Backbone interact. energy: -0.084 local terms energy: -126.385524 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -381.541393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.541393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.541393 (E_RNA) where: Base-Base interactions energy: -255.122 where: short stacking energy: -124.586 Base-Backbone interact. energy: -0.104 local terms energy: -126.315527 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -325.859560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.859560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.859560 (E_RNA) where: Base-Base interactions energy: -209.793 where: short stacking energy: -108.661 Base-Backbone interact. energy: -1.217 local terms energy: -114.850121 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -334.588207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.588207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.588207 (E_RNA) where: Base-Base interactions energy: -222.354 where: short stacking energy: -111.762 Base-Backbone interact. energy: -0.442 local terms energy: -111.792111 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -248.412838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.412838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.412838 (E_RNA) where: Base-Base interactions energy: -162.527 where: short stacking energy: -76.557 Base-Backbone interact. energy: -0.504 local terms energy: -85.381559 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -6.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -260.323348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.323348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.323348 (E_RNA) where: Base-Base interactions energy: -158.976 where: short stacking energy: -74.499 Base-Backbone interact. energy: -1.472 local terms energy: -99.875592 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -22.202 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: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -227.467605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.467605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.467605 (E_RNA) where: Base-Base interactions energy: -145.402 where: short stacking energy: -82.734 Base-Backbone interact. energy: -1.232 local terms energy: -80.834106 where: bonds (distance) C4'-P energy: -9.577 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -14.727 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: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -146.567668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.567668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.567668 (E_RNA) where: Base-Base interactions energy: -57.590 where: short stacking energy: -57.590 Base-Backbone interact. energy: -0.907 local terms energy: -88.071178 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -9.971 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: 16 Temperature: 1.300000 Total energy: -128.318509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.318509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.318509 (E_RNA) where: Base-Base interactions energy: -53.679 where: short stacking energy: -51.509 Base-Backbone interact. energy: -0.367 local terms energy: -74.272768 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: 1.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -126.083580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.083580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.083580 (E_RNA) where: Base-Base interactions energy: -52.889 where: short stacking energy: -50.298 Base-Backbone interact. energy: -0.577 local terms energy: -72.617947 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -6.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -398.052411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.052411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.052411 (E_RNA) where: Base-Base interactions energy: -269.598 where: short stacking energy: -130.842 Base-Backbone interact. energy: -0.045 local terms energy: -128.409306 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -383.099750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.099750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.099750 (E_RNA) where: Base-Base interactions energy: -263.817 where: short stacking energy: -124.170 Base-Backbone interact. energy: -0.036 local terms energy: -119.247076 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -336.270986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.270986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.270986 (E_RNA) where: Base-Base interactions energy: -220.894 where: short stacking energy: -116.224 Base-Backbone interact. energy: -1.021 local terms energy: -114.355686 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -26.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -366.940980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.940980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.940980 (E_RNA) where: Base-Base interactions energy: -234.490 where: short stacking energy: -126.659 Base-Backbone interact. energy: -0.002 local terms energy: -132.448338 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -263.114179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.114179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.114179 (E_RNA) where: Base-Base interactions energy: -168.721 where: short stacking energy: -69.651 Base-Backbone interact. energy: -1.110 local terms energy: -93.282491 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -8.944 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: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -216.327967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.327967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.327967 (E_RNA) where: Base-Base interactions energy: -121.687 where: short stacking energy: -77.411 Base-Backbone interact. energy: -0.465 local terms energy: -94.175774 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -13.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -262.517893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.517893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.517893 (E_RNA) where: Base-Base interactions energy: -192.883 where: short stacking energy: -86.822 Base-Backbone interact. energy: 1.636 local terms energy: -71.271501 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -11.253 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -15.694 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: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -145.087228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.087228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.087228 (E_RNA) where: Base-Base interactions energy: -70.261 where: short stacking energy: -52.100 Base-Backbone interact. energy: 0.459 local terms energy: -75.285362 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -5.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -147.660125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.660125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.660125 (E_RNA) where: Base-Base interactions energy: -68.711 where: short stacking energy: -60.259 Base-Backbone interact. energy: -0.122 local terms energy: -78.827584 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -5.124 tors. eta vs tors. theta energy: -16.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -118.907125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.907125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.907125 (E_RNA) where: Base-Base interactions energy: -47.882 where: short stacking energy: -43.191 Base-Backbone interact. energy: -0.430 local terms energy: -70.594286 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -1.328 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: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -399.993620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.993620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.993620 (E_RNA) where: Base-Base interactions energy: -271.848 where: short stacking energy: -131.908 Base-Backbone interact. energy: -0.072 local terms energy: -128.073685 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -32.006 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: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -374.431017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.431017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.431017 (E_RNA) where: Base-Base interactions energy: -243.118 where: short stacking energy: -113.227 Base-Backbone interact. energy: -0.298 local terms energy: -131.015052 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -33.675 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: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -360.542186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.542186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.542186 (E_RNA) where: Base-Base interactions energy: -231.845 where: short stacking energy: -127.848 Base-Backbone interact. energy: -0.294 local terms energy: -128.403465 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -35.124 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: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -317.656792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.656792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.656792 (E_RNA) where: Base-Base interactions energy: -206.463 where: short stacking energy: -105.980 Base-Backbone interact. energy: -0.038 local terms energy: -111.155832 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -21.831 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: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -244.146702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.146702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.146702 (E_RNA) where: Base-Base interactions energy: -153.967 where: short stacking energy: -72.201 Base-Backbone interact. energy: -0.349 local terms energy: -89.830788 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -11.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -244.972764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.972764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.972764 (E_RNA) where: Base-Base interactions energy: -148.947 where: short stacking energy: -80.408 Base-Backbone interact. energy: -0.961 local terms energy: -95.064225 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -19.489 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: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -286.157421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.157421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.157421 (E_RNA) where: Base-Base interactions energy: -190.220 where: short stacking energy: -85.047 Base-Backbone interact. energy: -0.115 local terms energy: -95.822492 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -18.643 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: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -146.581356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.581356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.581356 (E_RNA) where: Base-Base interactions energy: -59.086 where: short stacking energy: -58.216 Base-Backbone interact. energy: -0.096 local terms energy: -87.399096 where: bonds (distance) C4'-P energy: -12.264 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -12.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -129.739583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.739583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.739583 (E_RNA) where: Base-Base interactions energy: -58.808 where: short stacking energy: -51.194 Base-Backbone interact. energy: 0.128 local terms energy: -71.058591 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -4.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -121.482232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.482232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.482232 (E_RNA) where: Base-Base interactions energy: -44.554 where: short stacking energy: -41.749 Base-Backbone interact. energy: 0.153 local terms energy: -77.080940 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: 0.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -405.822459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.822459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.822459 (E_RNA) where: Base-Base interactions energy: -271.415 where: short stacking energy: -126.843 Base-Backbone interact. energy: -0.051 local terms energy: -134.355793 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -385.709983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.709983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.709983 (E_RNA) where: Base-Base interactions energy: -260.853 where: short stacking energy: -115.327 Base-Backbone interact. energy: -1.724 local terms energy: -123.132575 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -349.292738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.292738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.292738 (E_RNA) where: Base-Base interactions energy: -227.317 where: short stacking energy: -113.975 Base-Backbone interact. energy: -0.034 local terms energy: -121.942171 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -31.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -308.078349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.078349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.078349 (E_RNA) where: Base-Base interactions energy: -197.701 where: short stacking energy: -100.156 Base-Backbone interact. energy: -0.347 local terms energy: -110.030582 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -24.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -270.540142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.540142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.540142 (E_RNA) where: Base-Base interactions energy: -166.199 where: short stacking energy: -95.041 Base-Backbone interact. energy: -1.185 local terms energy: -103.155994 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -24.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -285.129582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.129582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.129582 (E_RNA) where: Base-Base interactions energy: -187.833 where: short stacking energy: -93.138 Base-Backbone interact. energy: 0.663 local terms energy: -97.959583 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -20.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -261.868745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.868745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.868745 (E_RNA) where: Base-Base interactions energy: -158.570 where: short stacking energy: -91.571 Base-Backbone interact. energy: -0.074 local terms energy: -103.224936 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -26.144 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: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -142.889329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.889329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.889329 (E_RNA) where: Base-Base interactions energy: -58.841 where: short stacking energy: -56.883 Base-Backbone interact. energy: -0.190 local terms energy: -83.858966 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -7.293 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: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -151.005937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.005937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.005937 (E_RNA) where: Base-Base interactions energy: -76.509 where: short stacking energy: -50.106 Base-Backbone interact. energy: -0.420 local terms energy: -74.076573 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -8.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -117.449834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.449834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.449834 (E_RNA) where: Base-Base interactions energy: -53.258 where: short stacking energy: -50.498 Base-Backbone interact. energy: -0.621 local terms energy: -63.571418 where: bonds (distance) C4'-P energy: -11.708 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -3.926 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: 20 Temperature: 0.900000 Total energy: -393.154773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.154773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.154773 (E_RNA) where: Base-Base interactions energy: -261.858 where: short stacking energy: -129.920 Base-Backbone interact. energy: -0.102 local terms energy: -131.194943 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -14.597 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: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -396.992669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.992669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.992669 (E_RNA) where: Base-Base interactions energy: -266.727 where: short stacking energy: -127.573 Base-Backbone interact. energy: -0.064 local terms energy: -130.202120 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -22.160 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: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -374.311996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.311996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.311996 (E_RNA) where: Base-Base interactions energy: -255.614 where: short stacking energy: -115.049 Base-Backbone interact. energy: -0.290 local terms energy: -118.407869 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -19.923 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: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -346.136530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.136530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.136530 (E_RNA) where: Base-Base interactions energy: -227.746 where: short stacking energy: -111.260 Base-Backbone interact. energy: -1.112 local terms energy: -117.279231 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -31.379 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: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -293.511016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.511016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.511016 (E_RNA) where: Base-Base interactions energy: -206.480 where: short stacking energy: -83.020 Base-Backbone interact. energy: -0.283 local terms energy: -86.747512 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -14.354 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: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -241.302084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.302084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.302084 (E_RNA) where: Base-Base interactions energy: -146.998 where: short stacking energy: -50.013 Base-Backbone interact. energy: -0.497 local terms energy: -93.807777 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -16.361 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: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -265.295455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.295455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.295455 (E_RNA) where: Base-Base interactions energy: -167.344 where: short stacking energy: -91.363 Base-Backbone interact. energy: -0.033 local terms energy: -97.918710 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -21.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -150.673109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.673109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.673109 (E_RNA) where: Base-Base interactions energy: -68.328 where: short stacking energy: -62.210 Base-Backbone interact. energy: -0.035 local terms energy: -82.310460 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -8.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -141.174841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.174841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.174841 (E_RNA) where: Base-Base interactions energy: -53.605 where: short stacking energy: -52.931 Base-Backbone interact. energy: -0.039 local terms energy: -87.530668 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -12.643 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: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -125.186426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.186426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.186426 (E_RNA) where: Base-Base interactions energy: -55.504 where: short stacking energy: -39.760 Base-Backbone interact. energy: 1.758 local terms energy: -71.440866 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -9.993 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -6.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -391.864234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.864234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.864234 (E_RNA) where: Base-Base interactions energy: -263.440 where: short stacking energy: -126.123 Base-Backbone interact. energy: -0.047 local terms energy: -128.377075 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -33.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -401.637578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.637578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.637578 (E_RNA) where: Base-Base interactions energy: -278.070 where: short stacking energy: -127.260 Base-Backbone interact. energy: -0.291 local terms energy: -123.276547 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -377.604983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.604983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.604983 (E_RNA) where: Base-Base interactions energy: -257.532 where: short stacking energy: -114.892 Base-Backbone interact. energy: -0.496 local terms energy: -119.576563 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -28.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -346.105550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.105550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.105550 (E_RNA) where: Base-Base interactions energy: -238.162 where: short stacking energy: -113.799 Base-Backbone interact. energy: 0.326 local terms energy: -108.269024 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -31.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -317.495990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.495990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.495990 (E_RNA) where: Base-Base interactions energy: -212.103 where: short stacking energy: -100.889 Base-Backbone interact. energy: -0.283 local terms energy: -105.110526 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -23.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -252.890486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.890486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.890486 (E_RNA) where: Base-Base interactions energy: -156.420 where: short stacking energy: -77.145 Base-Backbone interact. energy: -0.474 local terms energy: -95.996985 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -10.648 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: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -285.536158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.536158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.536158 (E_RNA) where: Base-Base interactions energy: -188.606 where: short stacking energy: -83.464 Base-Backbone interact. energy: -0.130 local terms energy: -96.799565 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -17.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -160.089661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.089661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.089661 (E_RNA) where: Base-Base interactions energy: -83.664 where: short stacking energy: -53.111 Base-Backbone interact. energy: -0.385 local terms energy: -76.040994 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -7.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -160.490470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.490470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.490470 (E_RNA) where: Base-Base interactions energy: -72.993 where: short stacking energy: -57.680 Base-Backbone interact. energy: 2.927 local terms energy: -90.424222 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -6.438 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: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -131.902390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.902390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.902390 (E_RNA) where: Base-Base interactions energy: -54.377 where: short stacking energy: -43.065 Base-Backbone interact. energy: 0.587 local terms energy: -78.112907 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -2.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -411.966884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.966884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.966884 (E_RNA) where: Base-Base interactions energy: -280.999 where: short stacking energy: -129.977 Base-Backbone interact. energy: -1.743 local terms energy: -129.225291 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -393.729592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.729592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.729592 (E_RNA) where: Base-Base interactions energy: -259.148 where: short stacking energy: -121.427 Base-Backbone interact. energy: -0.984 local terms energy: -133.597981 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -35.838 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: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -382.702698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.702698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.702698 (E_RNA) where: Base-Base interactions energy: -265.989 where: short stacking energy: -116.896 Base-Backbone interact. energy: -1.996 local terms energy: -114.717648 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -30.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -343.111535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.111535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.111535 (E_RNA) where: Base-Base interactions energy: -227.714 where: short stacking energy: -108.502 Base-Backbone interact. energy: -0.458 local terms energy: -114.938868 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -26.718 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: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -259.824295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.824295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.824295 (E_RNA) where: Base-Base interactions energy: -172.425 where: short stacking energy: -75.595 Base-Backbone interact. energy: -0.647 local terms energy: -86.752455 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -14.413 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: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -311.065162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.065162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.065162 (E_RNA) where: Base-Base interactions energy: -209.601 where: short stacking energy: -95.474 Base-Backbone interact. energy: -0.084 local terms energy: -101.380051 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -21.337 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: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -313.815099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.815099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.815099 (E_RNA) where: Base-Base interactions energy: -201.991 where: short stacking energy: -90.868 Base-Backbone interact. energy: -0.359 local terms energy: -111.464903 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -25.029 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: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -156.819265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.819265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.819265 (E_RNA) where: Base-Base interactions energy: -67.996 where: short stacking energy: -55.516 Base-Backbone interact. energy: -0.419 local terms energy: -88.404248 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -2.471 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: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -134.437740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.437740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.437740 (E_RNA) where: Base-Base interactions energy: -52.337 where: short stacking energy: -48.317 Base-Backbone interact. energy: -0.236 local terms energy: -81.864303 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -4.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -107.688279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.688279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.688279 (E_RNA) where: Base-Base interactions energy: -40.689 where: short stacking energy: -23.914 Base-Backbone interact. energy: -0.326 local terms energy: -66.672825 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -4.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -409.040287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.040287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.040287 (E_RNA) where: Base-Base interactions energy: -274.527 where: short stacking energy: -141.476 Base-Backbone interact. energy: -1.216 local terms energy: -133.297366 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -40.173 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: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -396.996799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.996799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.996799 (E_RNA) where: Base-Base interactions energy: -275.591 where: short stacking energy: -120.347 Base-Backbone interact. energy: -0.074 local terms energy: -121.331936 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -378.524077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.524077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.524077 (E_RNA) where: Base-Base interactions energy: -261.956 where: short stacking energy: -112.093 Base-Backbone interact. energy: -0.986 local terms energy: -115.582642 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -32.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -326.362120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.362120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.362120 (E_RNA) where: Base-Base interactions energy: -217.446 where: short stacking energy: -112.638 Base-Backbone interact. energy: -0.339 local terms energy: -108.577580 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -26.752 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: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -263.857062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.857062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.857062 (E_RNA) where: Base-Base interactions energy: -164.543 where: short stacking energy: -88.462 Base-Backbone interact. energy: -0.263 local terms energy: -99.051488 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -14.849 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: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -321.319587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.319587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.319587 (E_RNA) where: Base-Base interactions energy: -213.463 where: short stacking energy: -101.041 Base-Backbone interact. energy: -0.128 local terms energy: -107.728481 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -27.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -249.811548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.811548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.811548 (E_RNA) where: Base-Base interactions energy: -160.358 where: short stacking energy: -78.068 Base-Backbone interact. energy: -0.346 local terms energy: -89.107761 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -18.892 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: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -148.201413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.201413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.201413 (E_RNA) where: Base-Base interactions energy: -65.126 where: short stacking energy: -64.456 Base-Backbone interact. energy: -0.820 local terms energy: -82.255511 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -11.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -131.468457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.468457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.468457 (E_RNA) where: Base-Base interactions energy: -48.621 where: short stacking energy: -49.021 Base-Backbone interact. energy: -0.224 local terms energy: -82.623273 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -8.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -122.888046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.888046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.888046 (E_RNA) where: Base-Base interactions energy: -47.780 where: short stacking energy: -45.601 Base-Backbone interact. energy: -0.270 local terms energy: -74.838278 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -1.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -411.504123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.504123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.504123 (E_RNA) where: Base-Base interactions energy: -277.373 where: short stacking energy: -130.582 Base-Backbone interact. energy: -1.747 local terms energy: -132.384786 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -412.148550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.148550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.148550 (E_RNA) where: Base-Base interactions energy: -281.151 where: short stacking energy: -127.667 Base-Backbone interact. energy: -0.524 local terms energy: -130.473298 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -20.478 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: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -370.738827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.738827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.738827 (E_RNA) where: Base-Base interactions energy: -262.080 where: short stacking energy: -117.869 Base-Backbone interact. energy: -1.406 local terms energy: -107.252689 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -12.994 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: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -305.257766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.257766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.257766 (E_RNA) where: Base-Base interactions energy: -199.777 where: short stacking energy: -109.601 Base-Backbone interact. energy: -0.054 local terms energy: -105.427127 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -329.803050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.803050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.803050 (E_RNA) where: Base-Base interactions energy: -206.002 where: short stacking energy: -110.155 Base-Backbone interact. energy: -0.039 local terms energy: -123.761369 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -33.399 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: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -253.979789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.979789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.979789 (E_RNA) where: Base-Base interactions energy: -165.044 where: short stacking energy: -83.953 Base-Backbone interact. energy: -1.372 local terms energy: -87.564479 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -13.958 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: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -248.602744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.602744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.602744 (E_RNA) where: Base-Base interactions energy: -151.620 where: short stacking energy: -71.877 Base-Backbone interact. energy: -0.582 local terms energy: -96.400437 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -15.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -153.159361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.159361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.159361 (E_RNA) where: Base-Base interactions energy: -71.850 where: short stacking energy: -43.268 Base-Backbone interact. energy: -0.845 local terms energy: -80.464744 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -8.508 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: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -145.315223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.315223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.315223 (E_RNA) where: Base-Base interactions energy: -71.828 where: short stacking energy: -42.482 Base-Backbone interact. energy: -0.275 local terms energy: -73.212965 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -4.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -118.065047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.065047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.065047 (E_RNA) where: Base-Base interactions energy: -33.143 where: short stacking energy: -33.095 Base-Backbone interact. energy: -0.621 local terms energy: -84.300810 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: 2.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -428.815843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.815843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.815843 (E_RNA) where: Base-Base interactions energy: -288.300 where: short stacking energy: -137.619 Base-Backbone interact. energy: -0.729 local terms energy: -139.786952 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -379.992375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.992375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.992375 (E_RNA) where: Base-Base interactions energy: -247.244 where: short stacking energy: -113.585 Base-Backbone interact. energy: -0.100 local terms energy: -132.647619 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -20.160 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: 3, replica: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -392.203654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.203654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.203654 (E_RNA) where: Base-Base interactions energy: -271.243 where: short stacking energy: -135.428 Base-Backbone interact. energy: -0.021 local terms energy: -120.939819 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -339.888735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.888735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.888735 (E_RNA) where: Base-Base interactions energy: -219.972 where: short stacking energy: -102.527 Base-Backbone interact. energy: -0.660 local terms energy: -119.256248 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -25.654 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: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -319.515931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.515931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.515931 (E_RNA) where: Base-Base interactions energy: -194.623 where: short stacking energy: -98.392 Base-Backbone interact. energy: -0.425 local terms energy: -124.467964 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -26.431 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: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -275.264720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.264720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.264720 (E_RNA) where: Base-Base interactions energy: -180.459 where: short stacking energy: -77.848 Base-Backbone interact. energy: -0.673 local terms energy: -94.131842 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -19.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -235.584914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.584914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.584914 (E_RNA) where: Base-Base interactions energy: -140.551 where: short stacking energy: -61.698 Base-Backbone interact. energy: -1.010 local terms energy: -94.024081 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -12.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -128.089165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.089165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.089165 (E_RNA) where: Base-Base interactions energy: -57.164 where: short stacking energy: -48.079 Base-Backbone interact. energy: -0.271 local terms energy: -70.654528 where: bonds (distance) C4'-P energy: -9.456 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -6.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -134.870532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.870532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.870532 (E_RNA) where: Base-Base interactions energy: -49.698 where: short stacking energy: -45.654 Base-Backbone interact. energy: -0.125 local terms energy: -85.047953 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -6.353 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: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -128.335012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.335012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.335012 (E_RNA) where: Base-Base interactions energy: -48.048 where: short stacking energy: -47.894 Base-Backbone interact. energy: 0.291 local terms energy: -80.577859 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -2.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -409.550041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.550041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.550041 (E_RNA) where: Base-Base interactions energy: -282.637 where: short stacking energy: -135.968 Base-Backbone interact. energy: -1.407 local terms energy: -125.505660 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -387.244096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.244096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.244096 (E_RNA) where: Base-Base interactions energy: -256.632 where: short stacking energy: -119.993 Base-Backbone interact. energy: -0.923 local terms energy: -129.688491 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -389.710683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.710683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.710683 (E_RNA) where: Base-Base interactions energy: -278.931 where: short stacking energy: -132.896 Base-Backbone interact. energy: -0.155 local terms energy: -110.625038 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -33.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -344.364846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.364846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.364846 (E_RNA) where: Base-Base interactions energy: -229.561 where: short stacking energy: -102.324 Base-Backbone interact. energy: -0.089 local terms energy: -114.715259 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -31.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -311.664321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.664321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.664321 (E_RNA) where: Base-Base interactions energy: -194.699 where: short stacking energy: -96.388 Base-Backbone interact. energy: -0.209 local terms energy: -116.756066 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -26.254 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: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -264.611372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.611372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.611372 (E_RNA) where: Base-Base interactions energy: -173.991 where: short stacking energy: -75.902 Base-Backbone interact. energy: -0.215 local terms energy: -90.405591 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -14.270 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: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -226.233807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.233807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.233807 (E_RNA) where: Base-Base interactions energy: -146.262 where: short stacking energy: -67.149 Base-Backbone interact. energy: -0.437 local terms energy: -79.534764 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -13.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -150.826517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.826517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.826517 (E_RNA) where: Base-Base interactions energy: -65.857 where: short stacking energy: -50.232 Base-Backbone interact. energy: -0.695 local terms energy: -84.274577 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -5.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -123.378300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.378300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.378300 (E_RNA) where: Base-Base interactions energy: -50.219 where: short stacking energy: -45.596 Base-Backbone interact. energy: -0.300 local terms energy: -72.859570 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: 0.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -120.219375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.219375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.219375 (E_RNA) where: Base-Base interactions energy: -43.956 where: short stacking energy: -42.711 Base-Backbone interact. energy: 2.438 local terms energy: -78.701619 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -3.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -408.519526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.519526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.519526 (E_RNA) where: Base-Base interactions energy: -276.155 where: short stacking energy: -128.102 Base-Backbone interact. energy: -0.761 local terms energy: -131.603413 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -393.027909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.027909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.027909 (E_RNA) where: Base-Base interactions energy: -272.902 where: short stacking energy: -123.520 Base-Backbone interact. energy: 0.539 local terms energy: -120.665229 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -30.441 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: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -381.435137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.435137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.435137 (E_RNA) where: Base-Base interactions energy: -254.346 where: short stacking energy: -117.149 Base-Backbone interact. energy: -0.697 local terms energy: -126.391901 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -354.564607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.564607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.564607 (E_RNA) where: Base-Base interactions energy: -230.573 where: short stacking energy: -110.186 Base-Backbone interact. energy: -0.550 local terms energy: -123.440894 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -30.455 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: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -318.501847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.501847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.501847 (E_RNA) where: Base-Base interactions energy: -204.812 where: short stacking energy: -110.349 Base-Backbone interact. energy: -1.179 local terms energy: -112.510252 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -30.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -310.637088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.637088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.637088 (E_RNA) where: Base-Base interactions energy: -220.035 where: short stacking energy: -103.816 Base-Backbone interact. energy: -1.363 local terms energy: -89.239313 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -24.107 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: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -244.328635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.328635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.328635 (E_RNA) where: Base-Base interactions energy: -152.822 where: short stacking energy: -80.873 Base-Backbone interact. energy: -0.261 local terms energy: -91.245417 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -14.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -137.803583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.803583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.803583 (E_RNA) where: Base-Base interactions energy: -57.791 where: short stacking energy: -44.672 Base-Backbone interact. energy: -0.217 local terms energy: -79.794888 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -1.101 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: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -151.146906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.146906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.146906 (E_RNA) where: Base-Base interactions energy: -67.332 where: short stacking energy: -46.039 Base-Backbone interact. energy: -1.649 local terms energy: -82.166785 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -9.796 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: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -140.787994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.787994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.787994 (E_RNA) where: Base-Base interactions energy: -57.721 where: short stacking energy: -46.948 Base-Backbone interact. energy: -0.820 local terms energy: -82.246759 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -10.542 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: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -405.481153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.481153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.481153 (E_RNA) where: Base-Base interactions energy: -276.900 where: short stacking energy: -131.165 Base-Backbone interact. energy: -0.081 local terms energy: -128.500548 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -32.031 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: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -406.873236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.873236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.873236 (E_RNA) where: Base-Base interactions energy: -280.201 where: short stacking energy: -127.233 Base-Backbone interact. energy: -0.242 local terms energy: -126.430730 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -33.723 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: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -386.161149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.161149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.161149 (E_RNA) where: Base-Base interactions energy: -258.975 where: short stacking energy: -127.395 Base-Backbone interact. energy: -0.884 local terms energy: -126.302458 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -31.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -359.570824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.570824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.570824 (E_RNA) where: Base-Base interactions energy: -240.563 where: short stacking energy: -118.499 Base-Backbone interact. energy: -0.701 local terms energy: -118.307057 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -325.220294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.220294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.220294 (E_RNA) where: Base-Base interactions energy: -223.409 where: short stacking energy: -116.639 Base-Backbone interact. energy: -1.022 local terms energy: -100.789733 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -26.555 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: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -268.383943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.383943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.383943 (E_RNA) where: Base-Base interactions energy: -166.682 where: short stacking energy: -74.375 Base-Backbone interact. energy: 1.166 local terms energy: -102.867979 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -21.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -239.667561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.667561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.667561 (E_RNA) where: Base-Base interactions energy: -141.209 where: short stacking energy: -77.532 Base-Backbone interact. energy: -0.044 local terms energy: -98.414592 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -18.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -147.895280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.895280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.895280 (E_RNA) where: Base-Base interactions energy: -71.836 where: short stacking energy: -53.318 Base-Backbone interact. energy: 1.181 local terms energy: -77.240040 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -0.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -158.906332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.906332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.906332 (E_RNA) where: Base-Base interactions energy: -69.175 where: short stacking energy: -60.414 Base-Backbone interact. energy: -0.634 local terms energy: -89.096949 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -12.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -127.069050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.069050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.069050 (E_RNA) where: Base-Base interactions energy: -63.854 where: short stacking energy: -49.812 Base-Backbone interact. energy: 0.452 local terms energy: -63.667106 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: 2.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -407.968178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.968178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.968178 (E_RNA) where: Base-Base interactions energy: -281.030 where: short stacking energy: -132.504 Base-Backbone interact. energy: -0.080 local terms energy: -126.858687 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -20.660 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: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -393.962374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.962374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.962374 (E_RNA) where: Base-Base interactions energy: -266.429 where: short stacking energy: -119.981 Base-Backbone interact. energy: -0.572 local terms energy: -126.960978 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -19.331 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: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -405.440815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.440815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.440815 (E_RNA) where: Base-Base interactions energy: -275.229 where: short stacking energy: -123.220 Base-Backbone interact. energy: -0.023 local terms energy: -130.189197 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -19.817 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: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -348.748633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.748633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.748633 (E_RNA) where: Base-Base interactions energy: -233.619 where: short stacking energy: -107.581 Base-Backbone interact. energy: -0.217 local terms energy: -114.913279 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -28.709 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: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -313.409874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.409874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.409874 (E_RNA) where: Base-Base interactions energy: -207.156 where: short stacking energy: -112.056 Base-Backbone interact. energy: -0.446 local terms energy: -105.806948 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -22.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -242.013212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.013212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.013212 (E_RNA) where: Base-Base interactions energy: -145.209 where: short stacking energy: -78.985 Base-Backbone interact. energy: -0.262 local terms energy: -96.541674 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -9.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -225.390473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.390473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.390473 (E_RNA) where: Base-Base interactions energy: -137.318 where: short stacking energy: -79.190 Base-Backbone interact. energy: -0.106 local terms energy: -87.965895 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -12.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -153.424184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.424184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.424184 (E_RNA) where: Base-Base interactions energy: -73.175 where: short stacking energy: -52.433 Base-Backbone interact. energy: -0.869 local terms energy: -79.380134 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -13.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -120.191812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.191812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.191812 (E_RNA) where: Base-Base interactions energy: -48.108 where: short stacking energy: -48.108 Base-Backbone interact. energy: -0.543 local terms energy: -71.540881 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: 1.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -132.340283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.340283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.340283 (E_RNA) where: Base-Base interactions energy: -59.760 where: short stacking energy: -39.779 Base-Backbone interact. energy: 0.237 local terms energy: -72.817848 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: 1.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -395.539861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.539861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.539861 (E_RNA) where: Base-Base interactions energy: -262.396 where: short stacking energy: -125.946 Base-Backbone interact. energy: -0.135 local terms energy: -133.009643 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -404.977375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.977375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.977375 (E_RNA) where: Base-Base interactions energy: -281.678 where: short stacking energy: -118.122 Base-Backbone interact. energy: -0.336 local terms energy: -122.963702 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -29.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -394.291062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.291062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.291062 (E_RNA) where: Base-Base interactions energy: -260.734 where: short stacking energy: -115.024 Base-Backbone interact. energy: -1.441 local terms energy: -132.116456 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -33.250 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: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -361.926619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.926619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.926619 (E_RNA) where: Base-Base interactions energy: -246.105 where: short stacking energy: -121.908 Base-Backbone interact. energy: -0.331 local terms energy: -115.490736 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -31.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -306.904741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.904741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.904741 (E_RNA) where: Base-Base interactions energy: -201.721 where: short stacking energy: -103.424 Base-Backbone interact. energy: -0.103 local terms energy: -105.080130 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -26.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -246.069055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.069055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.069055 (E_RNA) where: Base-Base interactions energy: -146.725 where: short stacking energy: -86.584 Base-Backbone interact. energy: -0.478 local terms energy: -98.866220 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -23.711 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: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -227.350675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.350675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.350675 (E_RNA) where: Base-Base interactions energy: -144.282 where: short stacking energy: -64.831 Base-Backbone interact. energy: 0.807 local terms energy: -83.874955 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -9.262 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: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -143.275336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.275336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.275336 (E_RNA) where: Base-Base interactions energy: -70.946 where: short stacking energy: -54.354 Base-Backbone interact. energy: 0.875 local terms energy: -73.204154 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -7.262 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: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -140.795298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.795298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.795298 (E_RNA) where: Base-Base interactions energy: -76.514 where: short stacking energy: -42.268 Base-Backbone interact. energy: -0.085 local terms energy: -64.196437 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: 2.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -124.181708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.181708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.181708 (E_RNA) where: Base-Base interactions energy: -46.852 where: short stacking energy: -33.635 Base-Backbone interact. energy: -0.142 local terms energy: -77.187695 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -2.132 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: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -397.521438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.521438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.521438 (E_RNA) where: Base-Base interactions energy: -269.473 where: short stacking energy: -131.104 Base-Backbone interact. energy: -0.875 local terms energy: -127.173715 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -405.946407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.946407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.946407 (E_RNA) where: Base-Base interactions energy: -276.880 where: short stacking energy: -130.744 Base-Backbone interact. energy: -0.006 local terms energy: -129.059670 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -395.892986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.892986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.892986 (E_RNA) where: Base-Base interactions energy: -273.358 where: short stacking energy: -119.744 Base-Backbone interact. energy: -0.140 local terms energy: -122.395018 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -32.788 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: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -357.269389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.269389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.269389 (E_RNA) where: Base-Base interactions energy: -239.081 where: short stacking energy: -112.017 Base-Backbone interact. energy: -1.122 local terms energy: -117.066403 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -34.226 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: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -303.048516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.048516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.048516 (E_RNA) where: Base-Base interactions energy: -207.133 where: short stacking energy: -92.190 Base-Backbone interact. energy: -0.211 local terms energy: -95.704078 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -14.414 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: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -247.930709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.930709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.930709 (E_RNA) where: Base-Base interactions energy: -150.403 where: short stacking energy: -79.489 Base-Backbone interact. energy: -0.303 local terms energy: -97.224365 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -19.936 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: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -243.497133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.497133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.497133 (E_RNA) where: Base-Base interactions energy: -140.772 where: short stacking energy: -72.403 Base-Backbone interact. energy: -0.719 local terms energy: -102.005849 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -18.969 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: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -145.508331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.508331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.508331 (E_RNA) where: Base-Base interactions energy: -70.951 where: short stacking energy: -59.735 Base-Backbone interact. energy: -0.440 local terms energy: -74.117358 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -0.955 tors. eta vs tors. theta energy: -10.119 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: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -138.319385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.319385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.319385 (E_RNA) where: Base-Base interactions energy: -53.032 where: short stacking energy: -48.339 Base-Backbone interact. energy: -1.331 local terms energy: -83.956129 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -5.982 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: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -133.519587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.519587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.519587 (E_RNA) where: Base-Base interactions energy: -75.294 where: short stacking energy: -51.907 Base-Backbone interact. energy: 0.144 local terms energy: -58.368852 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: 1.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -411.090189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.090189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.090189 (E_RNA) where: Base-Base interactions energy: -275.112 where: short stacking energy: -127.161 Base-Backbone interact. energy: -0.173 local terms energy: -135.805491 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -16.962 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: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -375.510298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.510298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.510298 (E_RNA) where: Base-Base interactions energy: -247.521 where: short stacking energy: -116.341 Base-Backbone interact. energy: -0.399 local terms energy: -127.590322 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -30.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -371.779403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.779403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.779403 (E_RNA) where: Base-Base interactions energy: -247.490 where: short stacking energy: -124.447 Base-Backbone interact. energy: -0.289 local terms energy: -124.000595 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -20.747 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: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -391.208351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.208351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.208351 (E_RNA) where: Base-Base interactions energy: -269.020 where: short stacking energy: -126.919 Base-Backbone interact. energy: -0.166 local terms energy: -122.022277 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -344.757296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.757296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.757296 (E_RNA) where: Base-Base interactions energy: -241.487 where: short stacking energy: -116.665 Base-Backbone interact. energy: -1.043 local terms energy: -102.227289 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -28.268 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: 32 Temperature: 1.150000 Total energy: -242.747269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.747269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.747269 (E_RNA) where: Base-Base interactions energy: -148.971 where: short stacking energy: -72.113 Base-Backbone interact. energy: -0.086 local terms energy: -93.689994 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -8.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -232.041268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.041268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.041268 (E_RNA) where: Base-Base interactions energy: -137.950 where: short stacking energy: -67.214 Base-Backbone interact. energy: -0.881 local terms energy: -93.210170 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -13.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -144.416122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.416122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.416122 (E_RNA) where: Base-Base interactions energy: -60.142 where: short stacking energy: -57.969 Base-Backbone interact. energy: -0.206 local terms energy: -84.067441 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -7.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -129.056027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.056027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.056027 (E_RNA) where: Base-Base interactions energy: -52.624 where: short stacking energy: -52.396 Base-Backbone interact. energy: 0.224 local terms energy: -76.655939 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -4.451 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: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -130.888576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.888576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.888576 (E_RNA) where: Base-Base interactions energy: -51.670 where: short stacking energy: -51.670 Base-Backbone interact. energy: 0.709 local terms energy: -79.927156 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -2.634 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: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -419.419652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.419652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.419652 (E_RNA) where: Base-Base interactions energy: -286.369 where: short stacking energy: -130.696 Base-Backbone interact. energy: -1.174 local terms energy: -131.877293 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -372.415433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.415433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.415433 (E_RNA) where: Base-Base interactions energy: -246.053 where: short stacking energy: -121.945 Base-Backbone interact. energy: -0.110 local terms energy: -126.252262 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -31.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -373.307724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.307724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.307724 (E_RNA) where: Base-Base interactions energy: -262.739 where: short stacking energy: -119.849 Base-Backbone interact. energy: -0.056 local terms energy: -110.512879 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -370.610332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.610332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.610332 (E_RNA) where: Base-Base interactions energy: -251.658 where: short stacking energy: -111.509 Base-Backbone interact. energy: -0.325 local terms energy: -118.627360 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -13.532 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: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -319.278353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.278353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.278353 (E_RNA) where: Base-Base interactions energy: -212.768 where: short stacking energy: -101.995 Base-Backbone interact. energy: -0.876 local terms energy: -105.634130 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -17.763 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: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -248.974195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.974195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.974195 (E_RNA) where: Base-Base interactions energy: -155.596 where: short stacking energy: -80.860 Base-Backbone interact. energy: -0.742 local terms energy: -92.635322 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -12.025 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: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -232.371506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.371506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.371506 (E_RNA) where: Base-Base interactions energy: -138.337 where: short stacking energy: -74.654 Base-Backbone interact. energy: -0.009 local terms energy: -94.026006 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -19.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -153.650652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.650652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.650652 (E_RNA) where: Base-Base interactions energy: -66.413 where: short stacking energy: -51.382 Base-Backbone interact. energy: -0.884 local terms energy: -86.353264 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -7.393 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: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -126.265097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.265097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.265097 (E_RNA) where: Base-Base interactions energy: -46.100 where: short stacking energy: -46.100 Base-Backbone interact. energy: 4.303 local terms energy: -84.468589 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -4.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -126.493835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.493835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.493835 (E_RNA) where: Base-Base interactions energy: -51.488 where: short stacking energy: -43.641 Base-Backbone interact. energy: -0.408 local terms energy: -74.598102 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -1.471 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: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -416.934385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.934385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.934385 (E_RNA) where: Base-Base interactions energy: -288.712 where: short stacking energy: -136.823 Base-Backbone interact. energy: -1.004 local terms energy: -127.218528 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -377.935839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.935839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.935839 (E_RNA) where: Base-Base interactions energy: -249.181 where: short stacking energy: -126.038 Base-Backbone interact. energy: -0.840 local terms energy: -127.914495 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -18.046 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: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -395.727404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.727404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.727404 (E_RNA) where: Base-Base interactions energy: -264.915 where: short stacking energy: -114.557 Base-Backbone interact. energy: -0.618 local terms energy: -130.194131 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -372.008322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.008322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.008322 (E_RNA) where: Base-Base interactions energy: -257.165 where: short stacking energy: -113.604 Base-Backbone interact. energy: -0.331 local terms energy: -114.512308 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -29.783 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: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -314.196636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.196636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.196636 (E_RNA) where: Base-Base interactions energy: -201.001 where: short stacking energy: -101.277 Base-Backbone interact. energy: -0.228 local terms energy: -112.967736 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -25.522 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: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -255.779533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.779533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.779533 (E_RNA) where: Base-Base interactions energy: -158.161 where: short stacking energy: -80.636 Base-Backbone interact. energy: 3.146 local terms energy: -100.764477 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -17.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -227.455435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.455435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.455435 (E_RNA) where: Base-Base interactions energy: -135.876 where: short stacking energy: -67.177 Base-Backbone interact. energy: -0.304 local terms energy: -91.275226 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -7.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -220.563971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.563971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.563971 (E_RNA) where: Base-Base interactions energy: -130.003 where: short stacking energy: -68.646 Base-Backbone interact. energy: -0.173 local terms energy: -90.388049 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -15.891 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: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -123.424552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.424552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.424552 (E_RNA) where: Base-Base interactions energy: -52.241 where: short stacking energy: -37.543 Base-Backbone interact. energy: -0.778 local terms energy: -70.405435 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -3.007 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: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -127.106983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.106983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.106983 (E_RNA) where: Base-Base interactions energy: -57.346 where: short stacking energy: -51.650 Base-Backbone interact. energy: -0.521 local terms energy: -69.239686 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -13.300 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -5.039 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: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -403.187530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.187530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.187530 (E_RNA) where: Base-Base interactions energy: -280.390 where: short stacking energy: -129.056 Base-Backbone interact. energy: -0.209 local terms energy: -122.588647 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -404.981708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.981708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.981708 (E_RNA) where: Base-Base interactions energy: -276.312 where: short stacking energy: -117.263 Base-Backbone interact. energy: -1.585 local terms energy: -127.084824 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -33.328 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: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -367.215482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.215482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.215482 (E_RNA) where: Base-Base interactions energy: -248.253 where: short stacking energy: -117.429 Base-Backbone interact. energy: -0.007 local terms energy: -118.955727 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -32.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -363.799387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.799387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.799387 (E_RNA) where: Base-Base interactions energy: -253.936 where: short stacking energy: -115.401 Base-Backbone interact. energy: -0.396 local terms energy: -109.468092 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -311.927995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.927995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.927995 (E_RNA) where: Base-Base interactions energy: -209.771 where: short stacking energy: -103.167 Base-Backbone interact. energy: -0.780 local terms energy: -101.377769 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -24.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -252.205106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.205106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.205106 (E_RNA) where: Base-Base interactions energy: -149.920 where: short stacking energy: -76.119 Base-Backbone interact. energy: -2.005 local terms energy: -100.280673 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -16.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -262.017548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.017548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.017548 (E_RNA) where: Base-Base interactions energy: -162.604 where: short stacking energy: -80.936 Base-Backbone interact. energy: 0.684 local terms energy: -100.098359 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -17.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -236.111349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.111349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.111349 (E_RNA) where: Base-Base interactions energy: -143.899 where: short stacking energy: -77.352 Base-Backbone interact. energy: -0.723 local terms energy: -91.489055 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -14.996 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: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -134.503284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.503284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.503284 (E_RNA) where: Base-Base interactions energy: -57.345 where: short stacking energy: -51.680 Base-Backbone interact. energy: 0.419 local terms energy: -77.577100 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -3.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -125.372742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.372742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.372742 (E_RNA) where: Base-Base interactions energy: -48.970 where: short stacking energy: -46.508 Base-Backbone interact. energy: -0.039 local terms energy: -76.363747 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -6.739 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: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -405.006509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.006509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.006509 (E_RNA) where: Base-Base interactions energy: -270.878 where: short stacking energy: -126.473 Base-Backbone interact. energy: -0.296 local terms energy: -133.831898 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -20.832 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: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -400.827040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.827040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.827040 (E_RNA) where: Base-Base interactions energy: -272.295 where: short stacking energy: -135.004 Base-Backbone interact. energy: -1.283 local terms energy: -127.249093 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -16.258 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: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -375.955603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.955603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.955603 (E_RNA) where: Base-Base interactions energy: -258.620 where: short stacking energy: -120.653 Base-Backbone interact. energy: -0.782 local terms energy: -116.553811 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -35.537 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: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -370.863454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.863454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.863454 (E_RNA) where: Base-Base interactions energy: -252.476 where: short stacking energy: -111.832 Base-Backbone interact. energy: 1.939 local terms energy: -120.326907 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -27.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -304.811708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.811708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.811708 (E_RNA) where: Base-Base interactions energy: -195.475 where: short stacking energy: -97.399 Base-Backbone interact. energy: -1.412 local terms energy: -107.924992 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -21.126 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: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -247.041910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.041910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.041910 (E_RNA) where: Base-Base interactions energy: -144.822 where: short stacking energy: -83.677 Base-Backbone interact. energy: -1.374 local terms energy: -100.845956 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -18.587 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: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -275.108828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.108828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.108828 (E_RNA) where: Base-Base interactions energy: -189.513 where: short stacking energy: -80.736 Base-Backbone interact. energy: 1.549 local terms energy: -87.145314 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -19.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -230.043604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.043604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.043604 (E_RNA) where: Base-Base interactions energy: -127.245 where: short stacking energy: -61.465 Base-Backbone interact. energy: -0.939 local terms energy: -101.859174 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -17.364 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: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -137.922368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.922368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.922368 (E_RNA) where: Base-Base interactions energy: -61.196 where: short stacking energy: -61.196 Base-Backbone interact. energy: 0.346 local terms energy: -77.072492 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -9.272 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: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -131.925806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.925806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.925806 (E_RNA) where: Base-Base interactions energy: -72.614 where: short stacking energy: -50.673 Base-Backbone interact. energy: -0.204 local terms energy: -59.107589 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -9.719 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -0.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -409.198606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.198606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.198606 (E_RNA) where: Base-Base interactions energy: -272.397 where: short stacking energy: -135.504 Base-Backbone interact. energy: -1.300 local terms energy: -135.501669 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -398.736875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.736875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.736875 (E_RNA) where: Base-Base interactions energy: -273.082 where: short stacking energy: -126.840 Base-Backbone interact. energy: -0.695 local terms energy: -124.959598 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -20.489 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: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -380.715111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.715111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.715111 (E_RNA) where: Base-Base interactions energy: -263.873 where: short stacking energy: -126.793 Base-Backbone interact. energy: -0.244 local terms energy: -116.598218 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -362.058557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.058557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.058557 (E_RNA) where: Base-Base interactions energy: -245.794 where: short stacking energy: -117.169 Base-Backbone interact. energy: -0.049 local terms energy: -116.215476 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -26.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -308.756075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.756075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.756075 (E_RNA) where: Base-Base interactions energy: -202.187 where: short stacking energy: -108.135 Base-Backbone interact. energy: -0.809 local terms energy: -105.759377 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -28.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -301.340804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.340804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.340804 (E_RNA) where: Base-Base interactions energy: -213.700 where: short stacking energy: -82.315 Base-Backbone interact. energy: -1.316 local terms energy: -86.324857 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -21.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -242.806069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.806069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.806069 (E_RNA) where: Base-Base interactions energy: -148.380 where: short stacking energy: -61.407 Base-Backbone interact. energy: -1.207 local terms energy: -93.218513 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -13.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -237.433916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.433916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.433916 (E_RNA) where: Base-Base interactions energy: -144.858 where: short stacking energy: -76.481 Base-Backbone interact. energy: -1.660 local terms energy: -90.915989 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -9.015 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: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -132.141836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.141836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.141836 (E_RNA) where: Base-Base interactions energy: -53.704 where: short stacking energy: -44.687 Base-Backbone interact. energy: 0.689 local terms energy: -79.127161 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -3.800 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: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -148.560469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.560469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.560469 (E_RNA) where: Base-Base interactions energy: -74.730 where: short stacking energy: -55.234 Base-Backbone interact. energy: -0.065 local terms energy: -73.765572 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -1.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -419.214855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.214855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.214855 (E_RNA) where: Base-Base interactions energy: -286.149 where: short stacking energy: -135.988 Base-Backbone interact. energy: -1.599 local terms energy: -131.467085 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -414.731128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.731128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.731128 (E_RNA) where: Base-Base interactions energy: -278.650 where: short stacking energy: -133.769 Base-Backbone interact. energy: -0.060 local terms energy: -136.021387 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -364.614246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.614246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.614246 (E_RNA) where: Base-Base interactions energy: -229.981 where: short stacking energy: -129.211 Base-Backbone interact. energy: -0.001 local terms energy: -134.632625 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -40.767 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: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -377.133446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.133446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.133446 (E_RNA) where: Base-Base interactions energy: -256.594 where: short stacking energy: -123.406 Base-Backbone interact. energy: -0.256 local terms energy: -120.283562 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -34.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -296.678111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.678111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.678111 (E_RNA) where: Base-Base interactions energy: -197.171 where: short stacking energy: -79.896 Base-Backbone interact. energy: -2.250 local terms energy: -97.257856 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -14.215 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: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -263.411737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.411737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.411737 (E_RNA) where: Base-Base interactions energy: -166.424 where: short stacking energy: -77.786 Base-Backbone interact. energy: 1.137 local terms energy: -98.124111 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -15.529 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: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -267.262518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.262518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.262518 (E_RNA) where: Base-Base interactions energy: -165.660 where: short stacking energy: -95.502 Base-Backbone interact. energy: -0.228 local terms energy: -101.374709 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -23.725 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: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -214.559803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.559803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.559803 (E_RNA) where: Base-Base interactions energy: -126.627 where: short stacking energy: -70.109 Base-Backbone interact. energy: 0.452 local terms energy: -88.385301 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -12.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -146.627693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.627693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.627693 (E_RNA) where: Base-Base interactions energy: -71.812 where: short stacking energy: -43.283 Base-Backbone interact. energy: -0.411 local terms energy: -74.404959 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -12.876 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: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -123.056950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.056950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.056950 (E_RNA) where: Base-Base interactions energy: -55.774 where: short stacking energy: -47.036 Base-Backbone interact. energy: -1.820 local terms energy: -65.462950 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: -2.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -406.415947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.415947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.415947 (E_RNA) where: Base-Base interactions energy: -268.963 where: short stacking energy: -127.518 Base-Backbone interact. energy: -1.174 local terms energy: -136.279132 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -376.547023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.547023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.547023 (E_RNA) where: Base-Base interactions energy: -251.046 where: short stacking energy: -132.605 Base-Backbone interact. energy: 0.056 local terms energy: -125.557143 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -393.525202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.525202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.525202 (E_RNA) where: Base-Base interactions energy: -261.232 where: short stacking energy: -127.921 Base-Backbone interact. energy: 0.897 local terms energy: -133.189479 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -37.131 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: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -364.474855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.474855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.474855 (E_RNA) where: Base-Base interactions energy: -252.236 where: short stacking energy: -115.687 Base-Backbone interact. energy: -1.369 local terms energy: -110.870241 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -286.647765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.647765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.647765 (E_RNA) where: Base-Base interactions energy: -203.189 where: short stacking energy: -94.598 Base-Backbone interact. energy: 2.625 local terms energy: -86.083918 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -16.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -253.331437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.331437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.331437 (E_RNA) where: Base-Base interactions energy: -158.576 where: short stacking energy: -77.589 Base-Backbone interact. energy: -0.481 local terms energy: -94.274321 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -13.850 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: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -227.715191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.715191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.715191 (E_RNA) where: Base-Base interactions energy: -129.809 where: short stacking energy: -75.661 Base-Backbone interact. energy: -0.332 local terms energy: -97.574594 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -10.612 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: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -219.454470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.454470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.454470 (E_RNA) where: Base-Base interactions energy: -120.834 where: short stacking energy: -62.213 Base-Backbone interact. energy: -0.139 local terms energy: -98.481278 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -14.162 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: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -127.711775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.711775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.711775 (E_RNA) where: Base-Base interactions energy: -53.574 where: short stacking energy: -52.489 Base-Backbone interact. energy: -0.306 local terms energy: -73.831511 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -0.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -131.883328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.883328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.883328 (E_RNA) where: Base-Base interactions energy: -51.104 where: short stacking energy: -41.830 Base-Backbone interact. energy: -0.748 local terms energy: -80.031415 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -1.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -412.683481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.683481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.683481 (E_RNA) where: Base-Base interactions energy: -279.023 where: short stacking energy: -130.180 Base-Backbone interact. energy: -0.502 local terms energy: -133.158427 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -383.934268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.934268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.934268 (E_RNA) where: Base-Base interactions energy: -252.188 where: short stacking energy: -137.814 Base-Backbone interact. energy: -0.002 local terms energy: -131.744945 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -381.337805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.337805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.337805 (E_RNA) where: Base-Base interactions energy: -252.379 where: short stacking energy: -116.238 Base-Backbone interact. energy: -1.899 local terms energy: -127.059491 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -32.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -359.257106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.257106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.257106 (E_RNA) where: Base-Base interactions energy: -245.927 where: short stacking energy: -118.691 Base-Backbone interact. energy: -0.424 local terms energy: -112.906263 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -26.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -339.736256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.736256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.736256 (E_RNA) where: Base-Base interactions energy: -239.235 where: short stacking energy: -99.587 Base-Backbone interact. energy: -1.099 local terms energy: -99.402477 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -21.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -250.642705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.642705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.642705 (E_RNA) where: Base-Base interactions energy: -156.072 where: short stacking energy: -88.950 Base-Backbone interact. energy: -0.133 local terms energy: -94.437029 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -17.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -228.297016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.297016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.297016 (E_RNA) where: Base-Base interactions energy: -134.913 where: short stacking energy: -81.304 Base-Backbone interact. energy: -0.085 local terms energy: -93.299398 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -14.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -219.928584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.928584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.928584 (E_RNA) where: Base-Base interactions energy: -143.375 where: short stacking energy: -84.036 Base-Backbone interact. energy: -0.145 local terms energy: -76.408548 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -4.786 tors. eta vs tors. theta energy: -12.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -133.480519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.480519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.480519 (E_RNA) where: Base-Base interactions energy: -56.547 where: short stacking energy: -49.529 Base-Backbone interact. energy: -1.172 local terms energy: -75.760677 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: 0.982 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: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -113.104905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.104905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.104905 (E_RNA) where: Base-Base interactions energy: -46.379 where: short stacking energy: -46.216 Base-Backbone interact. energy: -0.133 local terms energy: -66.593461 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -1.059 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: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -415.460521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.460521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.460521 (E_RNA) where: Base-Base interactions energy: -290.741 where: short stacking energy: -125.054 Base-Backbone interact. energy: -0.114 local terms energy: -124.605550 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -368.355924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.355924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.355924 (E_RNA) where: Base-Base interactions energy: -238.635 where: short stacking energy: -114.274 Base-Backbone interact. energy: -1.163 local terms energy: -128.557498 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -30.553 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: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -376.622040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.622040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.622040 (E_RNA) where: Base-Base interactions energy: -264.571 where: short stacking energy: -121.315 Base-Backbone interact. energy: -0.275 local terms energy: -111.775943 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -15.690 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: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -367.112784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.112784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.112784 (E_RNA) where: Base-Base interactions energy: -254.018 where: short stacking energy: -113.777 Base-Backbone interact. energy: -1.194 local terms energy: -111.901531 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -25.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -329.312176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.312176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.312176 (E_RNA) where: Base-Base interactions energy: -219.814 where: short stacking energy: -93.429 Base-Backbone interact. energy: -0.241 local terms energy: -109.256552 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -21.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -259.735289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.735289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.735289 (E_RNA) where: Base-Base interactions energy: -161.227 where: short stacking energy: -86.673 Base-Backbone interact. energy: 0.597 local terms energy: -99.105370 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -12.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -267.930037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.930037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.930037 (E_RNA) where: Base-Base interactions energy: -166.326 where: short stacking energy: -91.610 Base-Backbone interact. energy: 0.619 local terms energy: -102.222965 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -22.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -156.223420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.223420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.223420 (E_RNA) where: Base-Base interactions energy: -73.499 where: short stacking energy: -50.254 Base-Backbone interact. energy: -0.176 local terms energy: -82.548242 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -9.499 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: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -217.697336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.697336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.697336 (E_RNA) where: Base-Base interactions energy: -127.775 where: short stacking energy: -69.941 Base-Backbone interact. energy: -0.214 local terms energy: -89.708439 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -13.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -135.824237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.824237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.824237 (E_RNA) where: Base-Base interactions energy: -57.230 where: short stacking energy: -49.507 Base-Backbone interact. energy: 6.623 local terms energy: -85.217873 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -11.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -411.029053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.029053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.029053 (E_RNA) where: Base-Base interactions energy: -277.871 where: short stacking energy: -127.615 Base-Backbone interact. energy: -0.311 local terms energy: -132.847528 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -37.420 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: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -372.144186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.144186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.144186 (E_RNA) where: Base-Base interactions energy: -252.131 where: short stacking energy: -130.073 Base-Backbone interact. energy: -0.036 local terms energy: -119.977801 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -363.617921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.617921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.617921 (E_RNA) where: Base-Base interactions energy: -244.708 where: short stacking energy: -118.865 Base-Backbone interact. energy: -1.109 local terms energy: -117.800603 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -16.848 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: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -379.698793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.698793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.698793 (E_RNA) where: Base-Base interactions energy: -265.713 where: short stacking energy: -115.350 Base-Backbone interact. energy: -0.179 local terms energy: -113.806762 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -336.849501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.849501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.849501 (E_RNA) where: Base-Base interactions energy: -225.321 where: short stacking energy: -104.032 Base-Backbone interact. energy: -0.140 local terms energy: -111.387941 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -28.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -269.251930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.251930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.251930 (E_RNA) where: Base-Base interactions energy: -162.520 where: short stacking energy: -74.579 Base-Backbone interact. energy: -0.679 local terms energy: -106.052605 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -21.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -252.374618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.374618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.374618 (E_RNA) where: Base-Base interactions energy: -163.904 where: short stacking energy: -85.453 Base-Backbone interact. energy: -0.019 local terms energy: -88.451384 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -14.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -180.830935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.830935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.830935 (E_RNA) where: Base-Base interactions energy: -100.651 where: short stacking energy: -65.474 Base-Backbone interact. energy: -0.234 local terms energy: -79.945815 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -4.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -202.237648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.237648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.237648 (E_RNA) where: Base-Base interactions energy: -109.872 where: short stacking energy: -56.181 Base-Backbone interact. energy: -0.694 local terms energy: -91.672153 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -4.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -125.285038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.285038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.285038 (E_RNA) where: Base-Base interactions energy: -41.818 where: short stacking energy: -39.476 Base-Backbone interact. energy: -0.144 local terms energy: -83.323181 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -7.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -406.355234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.355234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.355234 (E_RNA) where: Base-Base interactions energy: -272.940 where: short stacking energy: -117.131 Base-Backbone interact. energy: -1.515 local terms energy: -131.900073 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -19.224 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: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -380.375226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.375226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.375226 (E_RNA) where: Base-Base interactions energy: -254.927 where: short stacking energy: -117.770 Base-Backbone interact. energy: -0.093 local terms energy: -125.355680 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -29.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -375.626393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.626393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.626393 (E_RNA) where: Base-Base interactions energy: -255.834 where: short stacking energy: -126.538 Base-Backbone interact. energy: -0.392 local terms energy: -119.400646 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -17.526 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: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -371.523584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.523584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.523584 (E_RNA) where: Base-Base interactions energy: -253.331 where: short stacking energy: -118.700 Base-Backbone interact. energy: -0.030 local terms energy: -118.162426 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -31.938 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: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -337.993480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.993480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.993480 (E_RNA) where: Base-Base interactions energy: -232.373 where: short stacking energy: -113.714 Base-Backbone interact. energy: 0.453 local terms energy: -106.072704 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -29.256 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: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -266.324134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.324134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.324134 (E_RNA) where: Base-Base interactions energy: -160.541 where: short stacking energy: -82.537 Base-Backbone interact. energy: -0.036 local terms energy: -105.747324 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -23.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -242.563391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.563391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.563391 (E_RNA) where: Base-Base interactions energy: -142.453 where: short stacking energy: -72.784 Base-Backbone interact. energy: -2.169 local terms energy: -97.941641 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -17.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -220.069393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.069393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.069393 (E_RNA) where: Base-Base interactions energy: -139.783 where: short stacking energy: -76.931 Base-Backbone interact. energy: 0.876 local terms energy: -81.162779 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -10.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -192.527759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.527759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.527759 (E_RNA) where: Base-Base interactions energy: -117.018 where: short stacking energy: -50.899 Base-Backbone interact. energy: -1.022 local terms energy: -74.487891 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -6.018 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: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -132.098034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.098034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.098034 (E_RNA) where: Base-Base interactions energy: -62.452 where: short stacking energy: -39.545 Base-Backbone interact. energy: -0.079 local terms energy: -69.567936 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -7.254 tors. eta vs tors. theta energy: -0.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -391.632116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.632116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.632116 (E_RNA) where: Base-Base interactions energy: -269.543 where: short stacking energy: -121.349 Base-Backbone interact. energy: -0.892 local terms energy: -121.196447 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -400.816177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.816177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.816177 (E_RNA) where: Base-Base interactions energy: -271.976 where: short stacking energy: -110.656 Base-Backbone interact. energy: -2.038 local terms energy: -126.802362 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -373.456572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.456572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.456572 (E_RNA) where: Base-Base interactions energy: -254.567 where: short stacking energy: -124.547 Base-Backbone interact. energy: -0.048 local terms energy: -118.841846 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -30.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -386.984977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.984977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.984977 (E_RNA) where: Base-Base interactions energy: -269.302 where: short stacking energy: -122.159 Base-Backbone interact. energy: -0.311 local terms energy: -117.372092 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -26.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -341.653083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.653083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.653083 (E_RNA) where: Base-Base interactions energy: -227.798 where: short stacking energy: -105.441 Base-Backbone interact. energy: -0.617 local terms energy: -113.238143 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -16.005 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: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -277.740918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.740918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.740918 (E_RNA) where: Base-Base interactions energy: -181.326 where: short stacking energy: -87.628 Base-Backbone interact. energy: -0.380 local terms energy: -96.035512 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -235.535703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.535703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.535703 (E_RNA) where: Base-Base interactions energy: -133.008 where: short stacking energy: -82.356 Base-Backbone interact. energy: -0.106 local terms energy: -102.421112 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -19.014 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: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -215.947376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.947376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.947376 (E_RNA) where: Base-Base interactions energy: -135.100 where: short stacking energy: -60.302 Base-Backbone interact. energy: -0.144 local terms energy: -80.703852 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -12.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -152.240424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.240424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.240424 (E_RNA) where: Base-Base interactions energy: -81.140 where: short stacking energy: -54.235 Base-Backbone interact. energy: 0.617 local terms energy: -71.717934 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -0.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -128.899163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.899163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.899163 (E_RNA) where: Base-Base interactions energy: -57.586 where: short stacking energy: -37.875 Base-Backbone interact. energy: -0.128 local terms energy: -71.185655 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -3.669 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: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -388.034829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.034829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.034829 (E_RNA) where: Base-Base interactions energy: -262.037 where: short stacking energy: -122.076 Base-Backbone interact. energy: -0.157 local terms energy: -125.841200 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -31.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -388.928160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.928160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.928160 (E_RNA) where: Base-Base interactions energy: -257.231 where: short stacking energy: -123.680 Base-Backbone interact. energy: -0.092 local terms energy: -131.605925 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -32.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -400.491531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.491531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.491531 (E_RNA) where: Base-Base interactions energy: -274.808 where: short stacking energy: -127.988 Base-Backbone interact. energy: -0.730 local terms energy: -124.953380 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -22.324 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: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -374.245821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.245821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.245821 (E_RNA) where: Base-Base interactions energy: -260.659 where: short stacking energy: -117.933 Base-Backbone interact. energy: -0.067 local terms energy: -113.519201 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -20.252 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: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -337.419644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.419644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.419644 (E_RNA) where: Base-Base interactions energy: -224.317 where: short stacking energy: -99.530 Base-Backbone interact. energy: -0.958 local terms energy: -112.144225 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -27.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -278.432181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.432181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.432181 (E_RNA) where: Base-Base interactions energy: -176.148 where: short stacking energy: -87.396 Base-Backbone interact. energy: 0.477 local terms energy: -102.760976 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -16.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -231.655163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.655163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.655163 (E_RNA) where: Base-Base interactions energy: -138.700 where: short stacking energy: -80.317 Base-Backbone interact. energy: 0.228 local terms energy: -93.183446 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -18.179 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: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -228.167655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.167655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.167655 (E_RNA) where: Base-Base interactions energy: -131.450 where: short stacking energy: -70.489 Base-Backbone interact. energy: -0.120 local terms energy: -96.597330 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -14.852 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: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -169.865879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.865879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.865879 (E_RNA) where: Base-Base interactions energy: -87.741 where: short stacking energy: -47.266 Base-Backbone interact. energy: -0.869 local terms energy: -81.255852 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -7.158 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: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -121.942261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.942261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.942261 (E_RNA) where: Base-Base interactions energy: -42.341 where: short stacking energy: -40.607 Base-Backbone interact. energy: -0.167 local terms energy: -79.433774 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -1.953 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: 46 Temperature: 0.900000 Total energy: -393.787818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.787818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.787818 (E_RNA) where: Base-Base interactions energy: -265.235 where: short stacking energy: -130.865 Base-Backbone interact. energy: -1.631 local terms energy: -126.922167 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -375.724278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.724278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.724278 (E_RNA) where: Base-Base interactions energy: -244.780 where: short stacking energy: -120.293 Base-Backbone interact. energy: -0.100 local terms energy: -130.843505 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -35.084 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: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -395.226783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.226783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.226783 (E_RNA) where: Base-Base interactions energy: -272.117 where: short stacking energy: -124.323 Base-Backbone interact. energy: -0.001 local terms energy: -123.108614 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -384.862386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.862386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.862386 (E_RNA) where: Base-Base interactions energy: -254.778 where: short stacking energy: -126.286 Base-Backbone interact. energy: -0.218 local terms energy: -129.866451 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -35.686 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: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -320.166088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.166088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.166088 (E_RNA) where: Base-Base interactions energy: -212.497 where: short stacking energy: -94.606 Base-Backbone interact. energy: -0.087 local terms energy: -107.581991 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -27.860 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: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -284.000908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.000908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.000908 (E_RNA) where: Base-Base interactions energy: -179.209 where: short stacking energy: -94.059 Base-Backbone interact. energy: -0.768 local terms energy: -104.023982 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -25.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -225.357889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.357889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.357889 (E_RNA) where: Base-Base interactions energy: -138.737 where: short stacking energy: -73.540 Base-Backbone interact. energy: -0.286 local terms energy: -86.334498 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -15.096 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: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -216.773014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.773014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.773014 (E_RNA) where: Base-Base interactions energy: -127.000 where: short stacking energy: -72.161 Base-Backbone interact. energy: -0.713 local terms energy: -89.059702 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -16.806 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: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -124.043681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.043681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.043681 (E_RNA) where: Base-Base interactions energy: -53.073 where: short stacking energy: -45.980 Base-Backbone interact. energy: -0.697 local terms energy: -70.273546 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -11.352 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: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -139.267970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.267970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.267970 (E_RNA) where: Base-Base interactions energy: -59.855 where: short stacking energy: -53.889 Base-Backbone interact. energy: -0.037 local terms energy: -79.376428 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -10.148 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: 47 Temperature: 0.900000 Total energy: -386.635562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.635562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.635562 (E_RNA) where: Base-Base interactions energy: -251.004 where: short stacking energy: -122.423 Base-Backbone interact. energy: -0.312 local terms energy: -135.319603 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -394.535749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.535749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.535749 (E_RNA) where: Base-Base interactions energy: -264.070 where: short stacking energy: -125.213 Base-Backbone interact. energy: -0.742 local terms energy: -129.723448 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -14.494 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: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -374.515141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.515141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.515141 (E_RNA) where: Base-Base interactions energy: -245.485 where: short stacking energy: -123.482 Base-Backbone interact. energy: -0.092 local terms energy: -128.937919 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -18.452 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: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -383.017835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.017835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.017835 (E_RNA) where: Base-Base interactions energy: -269.015 where: short stacking energy: -124.279 Base-Backbone interact. energy: -1.371 local terms energy: -112.631878 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -327.945263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.945263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.945263 (E_RNA) where: Base-Base interactions energy: -226.580 where: short stacking energy: -99.327 Base-Backbone interact. energy: -0.386 local terms energy: -100.979629 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -23.703 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: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -248.112656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.112656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.112656 (E_RNA) where: Base-Base interactions energy: -148.110 where: short stacking energy: -70.978 Base-Backbone interact. energy: -0.162 local terms energy: -99.840367 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -21.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -280.839753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.839753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.839753 (E_RNA) where: Base-Base interactions energy: -177.240 where: short stacking energy: -92.061 Base-Backbone interact. energy: -0.283 local terms energy: -103.317071 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -26.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -190.876732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.876732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.876732 (E_RNA) where: Base-Base interactions energy: -102.431 where: short stacking energy: -63.595 Base-Backbone interact. energy: -0.724 local terms energy: -87.722184 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -15.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -115.753304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.753304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.753304 (E_RNA) where: Base-Base interactions energy: -53.368 where: short stacking energy: -41.305 Base-Backbone interact. energy: -2.074 local terms energy: -60.311233 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: 5.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -121.087088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.087088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.087088 (E_RNA) where: Base-Base interactions energy: -39.232 where: short stacking energy: -36.659 Base-Backbone interact. energy: -1.036 local terms energy: -80.819127 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -2.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -410.040761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.040761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.040761 (E_RNA) where: Base-Base interactions energy: -279.642 where: short stacking energy: -139.169 Base-Backbone interact. energy: 0.431 local terms energy: -130.830345 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -386.228650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.228650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.228650 (E_RNA) where: Base-Base interactions energy: -255.530 where: short stacking energy: -123.515 Base-Backbone interact. energy: -0.063 local terms energy: -130.635574 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -32.618 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: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -403.477595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.477595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.477595 (E_RNA) where: Base-Base interactions energy: -270.571 where: short stacking energy: -126.525 Base-Backbone interact. energy: -0.446 local terms energy: -132.461455 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -41.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -351.651106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.651106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.651106 (E_RNA) where: Base-Base interactions energy: -240.922 where: short stacking energy: -116.934 Base-Backbone interact. energy: -0.014 local terms energy: -110.715110 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -31.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -330.043388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.043388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.043388 (E_RNA) where: Base-Base interactions energy: -224.845 where: short stacking energy: -94.508 Base-Backbone interact. energy: -0.251 local terms energy: -104.947392 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -20.929 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: 48 Temperature: 1.150000 Total energy: -252.537460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.537460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.537460 (E_RNA) where: Base-Base interactions energy: -157.195 where: short stacking energy: -78.805 Base-Backbone interact. energy: -0.260 local terms energy: -95.082185 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -15.376 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -21.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -263.472826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.472826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.472826 (E_RNA) where: Base-Base interactions energy: -156.386 where: short stacking energy: -93.949 Base-Backbone interact. energy: -0.010 local terms energy: -107.075882 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -20.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -221.337843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.337843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.337843 (E_RNA) where: Base-Base interactions energy: -130.356 where: short stacking energy: -64.696 Base-Backbone interact. energy: 0.655 local terms energy: -91.636026 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -12.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -137.066664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.066664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.066664 (E_RNA) where: Base-Base interactions energy: -62.752 where: short stacking energy: -46.456 Base-Backbone interact. energy: 1.123 local terms energy: -75.436916 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -7.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -130.793790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.793790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.793790 (E_RNA) where: Base-Base interactions energy: -50.482 where: short stacking energy: -44.025 Base-Backbone interact. energy: 0.231 local terms energy: -80.543117 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: 1.216 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: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -405.543248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.543248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.543248 (E_RNA) where: Base-Base interactions energy: -280.255 where: short stacking energy: -127.935 Base-Backbone interact. energy: -0.868 local terms energy: -124.419998 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -404.205417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.205417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.205417 (E_RNA) where: Base-Base interactions energy: -280.941 where: short stacking energy: -133.716 Base-Backbone interact. energy: -0.064 local terms energy: -123.200122 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -38.871 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: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -379.035659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.035659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.035659 (E_RNA) where: Base-Base interactions energy: -261.092 where: short stacking energy: -130.400 Base-Backbone interact. energy: -1.187 local terms energy: -116.755971 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -33.722 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: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -349.554238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.554238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.554238 (E_RNA) where: Base-Base interactions energy: -236.354 where: short stacking energy: -106.646 Base-Backbone interact. energy: -1.171 local terms energy: -112.029199 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -29.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -331.950883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.950883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.950883 (E_RNA) where: Base-Base interactions energy: -229.885 where: short stacking energy: -102.367 Base-Backbone interact. energy: -1.016 local terms energy: -101.049341 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -24.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -270.325498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.325498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.325498 (E_RNA) where: Base-Base interactions energy: -159.562 where: short stacking energy: -93.833 Base-Backbone interact. energy: -0.045 local terms energy: -110.719016 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -15.669 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: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -246.833663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.833663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.833663 (E_RNA) where: Base-Base interactions energy: -156.999 where: short stacking energy: -80.287 Base-Backbone interact. energy: -0.144 local terms energy: -89.690574 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -219.192743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.192743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.192743 (E_RNA) where: Base-Base interactions energy: -129.279 where: short stacking energy: -75.135 Base-Backbone interact. energy: 1.598 local terms energy: -91.512308 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -14.356 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: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -137.135799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.135799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.135799 (E_RNA) where: Base-Base interactions energy: -51.635 where: short stacking energy: -48.297 Base-Backbone interact. energy: -0.209 local terms energy: -85.291705 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -5.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -166.826424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.826424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.826424 (E_RNA) where: Base-Base interactions energy: -79.290 where: short stacking energy: -49.595 Base-Backbone interact. energy: 0.420 local terms energy: -87.957165 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -2.616 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: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -418.804991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.804991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.804991 (E_RNA) where: Base-Base interactions energy: -283.662 where: short stacking energy: -127.557 Base-Backbone interact. energy: -0.013 local terms energy: -135.130827 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -34.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -396.298292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.298292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.298292 (E_RNA) where: Base-Base interactions energy: -272.323 where: short stacking energy: -126.040 Base-Backbone interact. energy: -0.536 local terms energy: -123.440010 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -37.303 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: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -356.260963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.260963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.260963 (E_RNA) where: Base-Base interactions energy: -232.075 where: short stacking energy: -107.244 Base-Backbone interact. energy: -0.018 local terms energy: -124.167877 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -31.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -359.642529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.642529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.642529 (E_RNA) where: Base-Base interactions energy: -241.889 where: short stacking energy: -112.425 Base-Backbone interact. energy: -0.290 local terms energy: -117.463531 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -33.606 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: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -331.216718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.216718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.216718 (E_RNA) where: Base-Base interactions energy: -225.418 where: short stacking energy: -103.760 Base-Backbone interact. energy: -0.235 local terms energy: -105.562860 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -26.621 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: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -277.364256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.364256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.364256 (E_RNA) where: Base-Base interactions energy: -163.172 where: short stacking energy: -86.231 Base-Backbone interact. energy: -0.723 local terms energy: -113.469686 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -210.334005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.334005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.334005 (E_RNA) where: Base-Base interactions energy: -123.299 where: short stacking energy: -69.054 Base-Backbone interact. energy: -0.217 local terms energy: -86.818336 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -12.485 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: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -236.292187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.292187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.292187 (E_RNA) where: Base-Base interactions energy: -148.877 where: short stacking energy: -77.107 Base-Backbone interact. energy: -0.873 local terms energy: -86.541861 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: -17.469 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: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -134.499039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.499039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.499039 (E_RNA) where: Base-Base interactions energy: -49.155 where: short stacking energy: -48.783 Base-Backbone interact. energy: 0.372 local terms energy: -85.716952 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -3.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -115.594212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.594212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.594212 (E_RNA) where: Base-Base interactions energy: -42.754 where: short stacking energy: -39.976 Base-Backbone interact. energy: 0.534 local terms energy: -73.374335 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -1.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -412.213644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.213644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.213644 (E_RNA) where: Base-Base interactions energy: -284.100 where: short stacking energy: -132.087 Base-Backbone interact. energy: -0.633 local terms energy: -127.480508 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -39.695 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: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -402.427150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.427150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.427150 (E_RNA) where: Base-Base interactions energy: -273.174 where: short stacking energy: -123.134 Base-Backbone interact. energy: -2.080 local terms energy: -127.172550 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -34.397 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: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -365.206774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.206774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.206774 (E_RNA) where: Base-Base interactions energy: -241.884 where: short stacking energy: -116.896 Base-Backbone interact. energy: -0.781 local terms energy: -122.541780 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -33.691 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: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -359.103663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.103663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.103663 (E_RNA) where: Base-Base interactions energy: -240.896 where: short stacking energy: -109.329 Base-Backbone interact. energy: -0.062 local terms energy: -118.145412 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -28.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -328.336765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.336765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.336765 (E_RNA) where: Base-Base interactions energy: -215.795 where: short stacking energy: -92.164 Base-Backbone interact. energy: -0.101 local terms energy: -112.440491 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -26.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -268.725745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.725745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.725745 (E_RNA) where: Base-Base interactions energy: -160.695 where: short stacking energy: -90.588 Base-Backbone interact. energy: 0.076 local terms energy: -108.106390 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -231.350570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.350570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.350570 (E_RNA) where: Base-Base interactions energy: -137.671 where: short stacking energy: -77.131 Base-Backbone interact. energy: -0.511 local terms energy: -93.168904 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -12.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -223.612541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.612541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.612541 (E_RNA) where: Base-Base interactions energy: -136.447 where: short stacking energy: -64.922 Base-Backbone interact. energy: -0.132 local terms energy: -87.032826 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -11.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -136.057921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.057921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.057921 (E_RNA) where: Base-Base interactions energy: -65.525 where: short stacking energy: -57.316 Base-Backbone interact. energy: 0.069 local terms energy: -70.601918 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: 0.778 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: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -183.294883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.294883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.294883 (E_RNA) where: Base-Base interactions energy: -102.869 where: short stacking energy: -55.385 Base-Backbone interact. energy: 1.365 local terms energy: -81.790474 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -9.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -401.012487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.012487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.012487 (E_RNA) where: Base-Base interactions energy: -274.712 where: short stacking energy: -127.156 Base-Backbone interact. energy: -0.129 local terms energy: -126.170998 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -32.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -401.632913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.632913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.632913 (E_RNA) where: Base-Base interactions energy: -272.564 where: short stacking energy: -124.756 Base-Backbone interact. energy: -0.157 local terms energy: -128.911856 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -36.067 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: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -377.815931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.815931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.815931 (E_RNA) where: Base-Base interactions energy: -263.787 where: short stacking energy: -121.527 Base-Backbone interact. energy: -1.043 local terms energy: -112.986451 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -30.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -349.901456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.901456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.901456 (E_RNA) where: Base-Base interactions energy: -230.498 where: short stacking energy: -111.140 Base-Backbone interact. energy: 0.260 local terms energy: -119.663392 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -15.688 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: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -335.384181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.384181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.384181 (E_RNA) where: Base-Base interactions energy: -222.273 where: short stacking energy: -100.159 Base-Backbone interact. energy: -0.960 local terms energy: -112.152088 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -25.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -269.630631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.630631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.630631 (E_RNA) where: Base-Base interactions energy: -173.931 where: short stacking energy: -87.318 Base-Backbone interact. energy: 0.804 local terms energy: -96.504149 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -16.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -232.594565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.594565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.594565 (E_RNA) where: Base-Base interactions energy: -136.337 where: short stacking energy: -80.759 Base-Backbone interact. energy: -0.511 local terms energy: -95.746296 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -18.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -222.269812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.269812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.269812 (E_RNA) where: Base-Base interactions energy: -132.300 where: short stacking energy: -72.207 Base-Backbone interact. energy: -0.965 local terms energy: -89.004948 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -15.172 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: 52 Temperature: 1.300000 Total energy: -202.508435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.508435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.508435 (E_RNA) where: Base-Base interactions energy: -121.689 where: short stacking energy: -69.711 Base-Backbone interact. energy: -0.211 local terms energy: -80.608706 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -11.087 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: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -120.389667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.389667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.389667 (E_RNA) where: Base-Base interactions energy: -46.832 where: short stacking energy: -42.093 Base-Backbone interact. energy: -0.918 local terms energy: -72.640019 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -1.429 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: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -410.381644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.381644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.381644 (E_RNA) where: Base-Base interactions energy: -282.407 where: short stacking energy: -124.661 Base-Backbone interact. energy: -0.076 local terms energy: -127.898173 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -383.831986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.831986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.831986 (E_RNA) where: Base-Base interactions energy: -264.069 where: short stacking energy: -112.481 Base-Backbone interact. energy: -0.114 local terms energy: -119.649146 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -30.560 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: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -403.051326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.051326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.051326 (E_RNA) where: Base-Base interactions energy: -276.727 where: short stacking energy: -119.897 Base-Backbone interact. energy: -0.024 local terms energy: -126.299541 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -345.422634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.422634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.422634 (E_RNA) where: Base-Base interactions energy: -248.005 where: short stacking energy: -121.083 Base-Backbone interact. energy: -0.100 local terms energy: -97.317333 where: bonds (distance) C4'-P energy: -11.827 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -27.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -326.155534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.155534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.155534 (E_RNA) where: Base-Base interactions energy: -231.606 where: short stacking energy: -97.095 Base-Backbone interact. energy: -0.509 local terms energy: -94.040579 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -23.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -286.578105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.578105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.578105 (E_RNA) where: Base-Base interactions energy: -181.973 where: short stacking energy: -91.423 Base-Backbone interact. energy: -0.913 local terms energy: -103.692312 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -21.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -247.625822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.625822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.625822 (E_RNA) where: Base-Base interactions energy: -156.867 where: short stacking energy: -76.938 Base-Backbone interact. energy: -0.250 local terms energy: -90.509574 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -19.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -245.201213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.201213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.201213 (E_RNA) where: Base-Base interactions energy: -140.439 where: short stacking energy: -79.091 Base-Backbone interact. energy: -0.343 local terms energy: -104.419546 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -20.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -207.197149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.197149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.197149 (E_RNA) where: Base-Base interactions energy: -140.038 where: short stacking energy: -59.144 Base-Backbone interact. energy: -0.493 local terms energy: -66.665445 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -11.874 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: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -138.265155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.265155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.265155 (E_RNA) where: Base-Base interactions energy: -67.037 where: short stacking energy: -57.631 Base-Backbone interact. energy: -0.262 local terms energy: -70.966144 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -6.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -409.236235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.236235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.236235 (E_RNA) where: Base-Base interactions energy: -275.059 where: short stacking energy: -130.340 Base-Backbone interact. energy: -1.432 local terms energy: -132.745040 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -384.718257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.718257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.718257 (E_RNA) where: Base-Base interactions energy: -258.553 where: short stacking energy: -113.447 Base-Backbone interact. energy: -1.071 local terms energy: -125.094324 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -16.389 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: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -391.844298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.844298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.844298 (E_RNA) where: Base-Base interactions energy: -267.053 where: short stacking energy: -128.282 Base-Backbone interact. energy: -0.321 local terms energy: -124.470006 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -357.324208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.324208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.324208 (E_RNA) where: Base-Base interactions energy: -240.225 where: short stacking energy: -118.383 Base-Backbone interact. energy: -0.108 local terms energy: -116.990876 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -31.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -331.645176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.645176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.645176 (E_RNA) where: Base-Base interactions energy: -216.573 where: short stacking energy: -94.165 Base-Backbone interact. energy: -0.984 local terms energy: -114.088284 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -20.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -257.720537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.720537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.720537 (E_RNA) where: Base-Base interactions energy: -174.035 where: short stacking energy: -81.441 Base-Backbone interact. energy: 0.802 local terms energy: -84.487187 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -16.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -233.783535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.783535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.783535 (E_RNA) where: Base-Base interactions energy: -141.916 where: short stacking energy: -89.966 Base-Backbone interact. energy: -0.191 local terms energy: -91.676524 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -18.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -235.813586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.813586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.813586 (E_RNA) where: Base-Base interactions energy: -149.668 where: short stacking energy: -73.183 Base-Backbone interact. energy: -0.432 local terms energy: -85.713866 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: -13.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -179.518095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.518095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.518095 (E_RNA) where: Base-Base interactions energy: -101.354 where: short stacking energy: -45.403 Base-Backbone interact. energy: -0.786 local terms energy: -77.378114 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -5.043 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: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -126.198860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.198860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.198860 (E_RNA) where: Base-Base interactions energy: -59.888 where: short stacking energy: -47.830 Base-Backbone interact. energy: -0.186 local terms energy: -66.124287 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -5.817 tors. eta vs tors. theta energy: -0.952 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: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -408.156229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.156229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.156229 (E_RNA) where: Base-Base interactions energy: -276.470 where: short stacking energy: -128.937 Base-Backbone interact. energy: -0.000 local terms energy: -131.685522 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -37.065 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: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -406.166304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.166304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.166304 (E_RNA) where: Base-Base interactions energy: -278.800 where: short stacking energy: -133.688 Base-Backbone interact. energy: -0.003 local terms energy: -127.363568 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -17.018 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: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -388.786878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.786878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.786878 (E_RNA) where: Base-Base interactions energy: -267.616 where: short stacking energy: -123.010 Base-Backbone interact. energy: -0.663 local terms energy: -120.508229 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -31.267 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: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -327.762881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.762881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.762881 (E_RNA) where: Base-Base interactions energy: -225.177 where: short stacking energy: -94.831 Base-Backbone interact. energy: 0.662 local terms energy: -103.247786 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -339.372193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.372193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.372193 (E_RNA) where: Base-Base interactions energy: -220.494 where: short stacking energy: -112.523 Base-Backbone interact. energy: -0.018 local terms energy: -118.860866 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -250.732876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.732876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.732876 (E_RNA) where: Base-Base interactions energy: -148.066 where: short stacking energy: -85.718 Base-Backbone interact. energy: -0.692 local terms energy: -101.975416 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -23.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -271.859175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.859175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.859175 (E_RNA) where: Base-Base interactions energy: -177.943 where: short stacking energy: -81.059 Base-Backbone interact. energy: -0.159 local terms energy: -93.757158 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -17.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -197.108070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.108070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.108070 (E_RNA) where: Base-Base interactions energy: -120.677 where: short stacking energy: -60.640 Base-Backbone interact. energy: 0.947 local terms energy: -77.378259 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -11.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -155.524993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.524993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.524993 (E_RNA) where: Base-Base interactions energy: -69.753 where: short stacking energy: -55.737 Base-Backbone interact. energy: -0.363 local terms energy: -85.408920 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -10.981 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: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -191.835471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.835471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.835471 (E_RNA) where: Base-Base interactions energy: -103.500 where: short stacking energy: -49.731 Base-Backbone interact. energy: -0.072 local terms energy: -88.263310 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -10.351 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: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -407.499762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.499762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.499762 (E_RNA) where: Base-Base interactions energy: -279.589 where: short stacking energy: -126.649 Base-Backbone interact. energy: -0.460 local terms energy: -127.450931 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -37.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -404.004060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.004060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.004060 (E_RNA) where: Base-Base interactions energy: -268.809 where: short stacking energy: -126.100 Base-Backbone interact. energy: -1.002 local terms energy: -134.192413 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -39.930 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: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -386.591036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.591036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.591036 (E_RNA) where: Base-Base interactions energy: -269.042 where: short stacking energy: -123.034 Base-Backbone interact. energy: -0.005 local terms energy: -117.543855 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -21.952 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: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -341.037835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.037835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.037835 (E_RNA) where: Base-Base interactions energy: -230.917 where: short stacking energy: -96.131 Base-Backbone interact. energy: 0.096 local terms energy: -110.216197 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -25.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -337.718493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.718493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.718493 (E_RNA) where: Base-Base interactions energy: -229.412 where: short stacking energy: -104.830 Base-Backbone interact. energy: -0.025 local terms energy: -108.281361 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -22.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -248.489127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.489127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.489127 (E_RNA) where: Base-Base interactions energy: -146.317 where: short stacking energy: -72.923 Base-Backbone interact. energy: -0.146 local terms energy: -102.026363 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -22.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -267.900872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.900872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.900872 (E_RNA) where: Base-Base interactions energy: -173.217 where: short stacking energy: -75.263 Base-Backbone interact. energy: -0.530 local terms energy: -94.154225 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -11.265 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: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -218.554515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.554515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.554515 (E_RNA) where: Base-Base interactions energy: -141.692 where: short stacking energy: -67.906 Base-Backbone interact. energy: -0.513 local terms energy: -76.349252 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -7.196 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: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -211.363770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.363770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.363770 (E_RNA) where: Base-Base interactions energy: -116.035 where: short stacking energy: -60.996 Base-Backbone interact. energy: -0.263 local terms energy: -95.065509 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -11.389 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: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -132.758207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.758207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.758207 (E_RNA) where: Base-Base interactions energy: -54.888 where: short stacking energy: -53.277 Base-Backbone interact. energy: -0.339 local terms energy: -77.531049 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -5.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -406.160241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.160241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.160241 (E_RNA) where: Base-Base interactions energy: -276.106 where: short stacking energy: -130.760 Base-Backbone interact. energy: -0.148 local terms energy: -129.906709 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -35.438 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: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -402.688840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.688840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.688840 (E_RNA) where: Base-Base interactions energy: -277.779 where: short stacking energy: -120.493 Base-Backbone interact. energy: -0.018 local terms energy: -124.892034 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -17.313 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: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -384.469249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.469249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.469249 (E_RNA) where: Base-Base interactions energy: -259.299 where: short stacking energy: -119.545 Base-Backbone interact. energy: -0.047 local terms energy: -125.123013 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -35.469 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: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -349.153599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.153599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.153599 (E_RNA) where: Base-Base interactions energy: -239.596 where: short stacking energy: -98.562 Base-Backbone interact. energy: -0.166 local terms energy: -109.391645 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -25.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -364.709860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.709860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.709860 (E_RNA) where: Base-Base interactions energy: -242.338 where: short stacking energy: -106.619 Base-Backbone interact. energy: -0.001 local terms energy: -122.370461 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -311.048105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.048105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.048105 (E_RNA) where: Base-Base interactions energy: -207.999 where: short stacking energy: -98.009 Base-Backbone interact. energy: -0.183 local terms energy: -102.866304 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -13.946 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: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -247.025279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.025279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.025279 (E_RNA) where: Base-Base interactions energy: -154.609 where: short stacking energy: -92.782 Base-Backbone interact. energy: -0.115 local terms energy: -92.301680 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -18.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -227.047612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.047612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.047612 (E_RNA) where: Base-Base interactions energy: -149.274 where: short stacking energy: -61.686 Base-Backbone interact. energy: -0.795 local terms energy: -76.977852 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -7.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -225.862261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.862261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.862261 (E_RNA) where: Base-Base interactions energy: -130.753 where: short stacking energy: -57.810 Base-Backbone interact. energy: -0.199 local terms energy: -94.910347 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -12.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -123.618839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.618839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.618839 (E_RNA) where: Base-Base interactions energy: -39.110 where: short stacking energy: -39.110 Base-Backbone interact. energy: -0.165 local terms energy: -84.343042 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -4.358 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: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -405.718168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.718168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.718168 (E_RNA) where: Base-Base interactions energy: -280.611 where: short stacking energy: -122.229 Base-Backbone interact. energy: -0.245 local terms energy: -124.862190 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -36.342 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: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -402.494244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.494244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.494244 (E_RNA) where: Base-Base interactions energy: -273.344 where: short stacking energy: -131.294 Base-Backbone interact. energy: -2.543 local terms energy: -126.606767 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -36.939 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: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -389.048095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.048095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.048095 (E_RNA) where: Base-Base interactions energy: -270.926 where: short stacking energy: -119.188 Base-Backbone interact. energy: -0.480 local terms energy: -117.641961 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -19.990 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: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -342.895227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.895227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.895227 (E_RNA) where: Base-Base interactions energy: -234.813 where: short stacking energy: -100.371 Base-Backbone interact. energy: -0.217 local terms energy: -107.864948 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -16.976 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: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -359.935291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.935291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.935291 (E_RNA) where: Base-Base interactions energy: -240.327 where: short stacking energy: -115.665 Base-Backbone interact. energy: -0.007 local terms energy: -119.601580 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -17.706 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: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -304.574320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.574320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.574320 (E_RNA) where: Base-Base interactions energy: -196.113 where: short stacking energy: -103.611 Base-Backbone interact. energy: -0.154 local terms energy: -108.307148 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -26.368 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: 58 Temperature: 1.200000 Total energy: -227.645707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.645707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.645707 (E_RNA) where: Base-Base interactions energy: -134.881 where: short stacking energy: -75.876 Base-Backbone interact. energy: -0.101 local terms energy: -92.663343 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -15.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -246.959930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.959930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.959930 (E_RNA) where: Base-Base interactions energy: -151.316 where: short stacking energy: -82.676 Base-Backbone interact. energy: -1.652 local terms energy: -93.991779 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -18.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -230.319529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.319529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.319529 (E_RNA) where: Base-Base interactions energy: -140.082 where: short stacking energy: -76.364 Base-Backbone interact. energy: -0.236 local terms energy: -90.001592 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -12.646 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: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -111.849657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.849657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.849657 (E_RNA) where: Base-Base interactions energy: -35.638 where: short stacking energy: -30.979 Base-Backbone interact. energy: -0.303 local terms energy: -75.908393 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -4.076 tors. eta vs tors. theta energy: -3.515 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: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -416.296491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.296491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.296491 (E_RNA) where: Base-Base interactions energy: -284.190 where: short stacking energy: -136.089 Base-Backbone interact. energy: 0.465 local terms energy: -132.572168 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -391.338702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.338702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.338702 (E_RNA) where: Base-Base interactions energy: -262.624 where: short stacking energy: -122.170 Base-Backbone interact. energy: -0.304 local terms energy: -128.409921 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -390.401694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.401694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.401694 (E_RNA) where: Base-Base interactions energy: -268.166 where: short stacking energy: -131.555 Base-Backbone interact. energy: -0.034 local terms energy: -122.202392 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -33.892 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: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -360.715530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.715530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.715530 (E_RNA) where: Base-Base interactions energy: -245.304 where: short stacking energy: -116.885 Base-Backbone interact. energy: 1.084 local terms energy: -116.495192 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -33.485 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: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -334.555080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.555080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.555080 (E_RNA) where: Base-Base interactions energy: -230.654 where: short stacking energy: -100.355 Base-Backbone interact. energy: -0.271 local terms energy: -103.630516 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -24.862 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: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -262.467135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.467135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.467135 (E_RNA) where: Base-Base interactions energy: -178.587 where: short stacking energy: -84.597 Base-Backbone interact. energy: -0.165 local terms energy: -83.714973 where: bonds (distance) C4'-P energy: -9.793 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -18.342 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: 59 Temperature: 1.200000 Total energy: -230.278355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.278355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.278355 (E_RNA) where: Base-Base interactions energy: -138.209 where: short stacking energy: -72.542 Base-Backbone interact. energy: -0.092 local terms energy: -91.978169 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -16.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -209.900453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.900453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.900453 (E_RNA) where: Base-Base interactions energy: -125.317 where: short stacking energy: -66.836 Base-Backbone interact. energy: -0.926 local terms energy: -83.657617 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -8.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -206.793816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.793816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.793816 (E_RNA) where: Base-Base interactions energy: -130.739 where: short stacking energy: -61.730 Base-Backbone interact. energy: -1.201 local terms energy: -74.853417 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -11.590 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -11.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -127.043616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.043616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.043616 (E_RNA) where: Base-Base interactions energy: -63.715 where: short stacking energy: -37.805 Base-Backbone interact. energy: -1.605 local terms energy: -61.723972 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -4.644 tors. eta vs tors. theta energy: 2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -410.142515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.142515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.142515 (E_RNA) where: Base-Base interactions energy: -273.697 where: short stacking energy: -121.975 Base-Backbone interact. energy: -0.042 local terms energy: -136.403836 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -19.472 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: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -401.711044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.711044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.711044 (E_RNA) where: Base-Base interactions energy: -280.806 where: short stacking energy: -117.201 Base-Backbone interact. energy: -1.245 local terms energy: -119.660095 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -24.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -390.461681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.461681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.461681 (E_RNA) where: Base-Base interactions energy: -259.366 where: short stacking energy: -129.482 Base-Backbone interact. energy: -0.308 local terms energy: -130.787894 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -364.065662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.065662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.065662 (E_RNA) where: Base-Base interactions energy: -239.574 where: short stacking energy: -118.325 Base-Backbone interact. energy: -0.259 local terms energy: -124.233605 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -33.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -347.816282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.816282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.816282 (E_RNA) where: Base-Base interactions energy: -236.480 where: short stacking energy: -113.170 Base-Backbone interact. energy: -0.469 local terms energy: -110.867821 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -28.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -309.317584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.317584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.317584 (E_RNA) where: Base-Base interactions energy: -197.291 where: short stacking energy: -101.293 Base-Backbone interact. energy: -0.152 local terms energy: -111.873988 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -27.553 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: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -230.666790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.666790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.666790 (E_RNA) where: Base-Base interactions energy: -143.200 where: short stacking energy: -72.309 Base-Backbone interact. energy: -1.926 local terms energy: -85.540594 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -9.930 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: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -231.548688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.548688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.548688 (E_RNA) where: Base-Base interactions energy: -127.739 where: short stacking energy: -73.583 Base-Backbone interact. energy: -0.084 local terms energy: -103.725613 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -17.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -208.527615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.527615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.527615 (E_RNA) where: Base-Base interactions energy: -122.049 where: short stacking energy: -56.697 Base-Backbone interact. energy: -0.163 local terms energy: -86.316088 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -9.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -124.318823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.318823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.318823 (E_RNA) where: Base-Base interactions energy: -45.154 where: short stacking energy: -36.715 Base-Backbone interact. energy: 0.277 local terms energy: -79.442264 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -0.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -419.863473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.863473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.863473 (E_RNA) where: Base-Base interactions energy: -283.266 where: short stacking energy: -133.319 Base-Backbone interact. energy: -2.096 local terms energy: -134.501444 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -399.761031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.761031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.761031 (E_RNA) where: Base-Base interactions energy: -280.079 where: short stacking energy: -121.158 Base-Backbone interact. energy: -0.318 local terms energy: -119.364042 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -385.246726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.246726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.246726 (E_RNA) where: Base-Base interactions energy: -265.758 where: short stacking energy: -117.424 Base-Backbone interact. energy: -0.018 local terms energy: -119.470808 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -19.042 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: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -324.632074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.632074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.632074 (E_RNA) where: Base-Base interactions energy: -214.286 where: short stacking energy: -93.643 Base-Backbone interact. energy: -0.087 local terms energy: -110.258334 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -22.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -352.945904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.945904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.945904 (E_RNA) where: Base-Base interactions energy: -227.631 where: short stacking energy: -115.911 Base-Backbone interact. energy: -0.093 local terms energy: -125.221276 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -312.306553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.306553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.306553 (E_RNA) where: Base-Base interactions energy: -199.489 where: short stacking energy: -96.763 Base-Backbone interact. energy: -1.025 local terms energy: -111.792600 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -27.293 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: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -233.171716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.171716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.171716 (E_RNA) where: Base-Base interactions energy: -145.911 where: short stacking energy: -78.142 Base-Backbone interact. energy: -0.231 local terms energy: -87.028910 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -11.128 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: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -222.908750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.908750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.908750 (E_RNA) where: Base-Base interactions energy: -128.154 where: short stacking energy: -72.190 Base-Backbone interact. energy: -0.966 local terms energy: -93.788664 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -11.935 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: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -232.370822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.370822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.370822 (E_RNA) where: Base-Base interactions energy: -136.355 where: short stacking energy: -71.500 Base-Backbone interact. energy: -0.123 local terms energy: -95.892331 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -17.190 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: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -119.545435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.545435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.545435 (E_RNA) where: Base-Base interactions energy: -47.866 where: short stacking energy: -41.326 Base-Backbone interact. energy: -0.269 local terms energy: -71.411253 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -2.232 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: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -418.345148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.345148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.345148 (E_RNA) where: Base-Base interactions energy: -286.950 where: short stacking energy: -135.707 Base-Backbone interact. energy: -0.272 local terms energy: -131.123354 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -35.471 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: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -399.205398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.205398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.205398 (E_RNA) where: Base-Base interactions energy: -276.922 where: short stacking energy: -126.190 Base-Backbone interact. energy: -0.595 local terms energy: -121.688595 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -30.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -396.708769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.708769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.708769 (E_RNA) where: Base-Base interactions energy: -270.962 where: short stacking energy: -121.136 Base-Backbone interact. energy: -1.436 local terms energy: -124.310579 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -329.169362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.169362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.169362 (E_RNA) where: Base-Base interactions energy: -206.387 where: short stacking energy: -98.909 Base-Backbone interact. energy: 0.707 local terms energy: -123.489710 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -29.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -352.040206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.040206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.040206 (E_RNA) where: Base-Base interactions energy: -220.377 where: short stacking energy: -116.189 Base-Backbone interact. energy: -0.119 local terms energy: -131.544968 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -273.144215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.144215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.144215 (E_RNA) where: Base-Base interactions energy: -173.059 where: short stacking energy: -94.267 Base-Backbone interact. energy: -0.684 local terms energy: -99.401788 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -23.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -261.034690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.034690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.034690 (E_RNA) where: Base-Base interactions energy: -151.028 where: short stacking energy: -81.718 Base-Backbone interact. energy: 0.099 local terms energy: -110.106048 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -246.430632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.430632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.430632 (E_RNA) where: Base-Base interactions energy: -146.819 where: short stacking energy: -78.497 Base-Backbone interact. energy: -0.138 local terms energy: -99.472943 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -17.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -217.432273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.432273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.432273 (E_RNA) where: Base-Base interactions energy: -142.671 where: short stacking energy: -78.008 Base-Backbone interact. energy: -0.000 local terms energy: -74.761198 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -14.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -128.454935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.454935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.454935 (E_RNA) where: Base-Base interactions energy: -38.123 where: short stacking energy: -27.718 Base-Backbone interact. energy: -1.428 local terms energy: -88.904166 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: 0.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -400.677958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.677958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.677958 (E_RNA) where: Base-Base interactions energy: -276.657 where: short stacking energy: -124.608 Base-Backbone interact. energy: -0.026 local terms energy: -123.995568 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -398.810065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.810065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.810065 (E_RNA) where: Base-Base interactions energy: -268.617 where: short stacking energy: -113.874 Base-Backbone interact. energy: -1.255 local terms energy: -128.938185 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -32.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -378.083325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.083325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.083325 (E_RNA) where: Base-Base interactions energy: -255.948 where: short stacking energy: -111.212 Base-Backbone interact. energy: 0.239 local terms energy: -122.374033 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -358.774260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.774260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.774260 (E_RNA) where: Base-Base interactions energy: -245.358 where: short stacking energy: -123.587 Base-Backbone interact. energy: -0.099 local terms energy: -113.317313 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -28.309 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: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -315.106236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.106236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.106236 (E_RNA) where: Base-Base interactions energy: -213.858 where: short stacking energy: -80.361 Base-Backbone interact. energy: -1.299 local terms energy: -99.949350 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -27.819 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: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -261.187648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.187648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.187648 (E_RNA) where: Base-Base interactions energy: -170.984 where: short stacking energy: -73.450 Base-Backbone interact. energy: -0.990 local terms energy: -89.213631 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -15.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -260.294078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.294078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.294078 (E_RNA) where: Base-Base interactions energy: -157.647 where: short stacking energy: -77.184 Base-Backbone interact. energy: -2.102 local terms energy: -100.545081 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -17.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -220.867066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.867066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.867066 (E_RNA) where: Base-Base interactions energy: -133.087 where: short stacking energy: -63.139 Base-Backbone interact. energy: -0.371 local terms energy: -87.408339 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -16.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -214.283259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.283259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.283259 (E_RNA) where: Base-Base interactions energy: -126.959 where: short stacking energy: -62.969 Base-Backbone interact. energy: -0.690 local terms energy: -86.633944 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -12.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -120.183835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.183835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.183835 (E_RNA) where: Base-Base interactions energy: -43.515 where: short stacking energy: -39.736 Base-Backbone interact. energy: 0.785 local terms energy: -77.453906 where: bonds (distance) C4'-P energy: -9.737 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -6.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -407.550836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.550836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.550836 (E_RNA) where: Base-Base interactions energy: -274.638 where: short stacking energy: -125.161 Base-Backbone interact. energy: -0.384 local terms energy: -132.529452 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -19.172 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: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -392.310585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.310585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.310585 (E_RNA) where: Base-Base interactions energy: -271.587 where: short stacking energy: -117.965 Base-Backbone interact. energy: -1.258 local terms energy: -119.465355 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -32.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -355.656565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.656565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.656565 (E_RNA) where: Base-Base interactions energy: -231.293 where: short stacking energy: -108.863 Base-Backbone interact. energy: -0.292 local terms energy: -124.070832 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -382.550273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.550273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.550273 (E_RNA) where: Base-Base interactions energy: -259.934 where: short stacking energy: -119.997 Base-Backbone interact. energy: -0.843 local terms energy: -121.773516 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -32.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -291.736167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.736167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.736167 (E_RNA) where: Base-Base interactions energy: -177.880 where: short stacking energy: -101.423 Base-Backbone interact. energy: -0.026 local terms energy: -113.829714 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -24.996 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: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -302.655022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.655022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.655022 (E_RNA) where: Base-Base interactions energy: -206.932 where: short stacking energy: -82.399 Base-Backbone interact. energy: -0.354 local terms energy: -95.369321 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -15.476 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: 64 Temperature: 1.200000 Total energy: -246.463160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.463160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.463160 (E_RNA) where: Base-Base interactions energy: -156.534 where: short stacking energy: -72.721 Base-Backbone interact. energy: -0.806 local terms energy: -89.122494 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -17.594 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: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -235.044051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.044051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.044051 (E_RNA) where: Base-Base interactions energy: -137.665 where: short stacking energy: -73.811 Base-Backbone interact. energy: -0.709 local terms energy: -96.670209 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -17.917 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: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -166.717599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.717599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.717599 (E_RNA) where: Base-Base interactions energy: -83.582 where: short stacking energy: -52.242 Base-Backbone interact. energy: -0.135 local terms energy: -83.000120 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -6.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -115.477309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.477309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.477309 (E_RNA) where: Base-Base interactions energy: -45.190 where: short stacking energy: -41.258 Base-Backbone interact. energy: -0.181 local terms energy: -70.106451 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -1.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -409.645632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.645632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.645632 (E_RNA) where: Base-Base interactions energy: -280.723 where: short stacking energy: -129.199 Base-Backbone interact. energy: -0.108 local terms energy: -128.814670 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -391.678476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.678476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.678476 (E_RNA) where: Base-Base interactions energy: -268.344 where: short stacking energy: -118.431 Base-Backbone interact. energy: -0.671 local terms energy: -122.663541 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -17.398 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: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -362.085620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.085620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.085620 (E_RNA) where: Base-Base interactions energy: -235.911 where: short stacking energy: -118.048 Base-Backbone interact. energy: -0.226 local terms energy: -125.948224 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -34.606 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: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -384.611401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.611401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.611401 (E_RNA) where: Base-Base interactions energy: -267.534 where: short stacking energy: -136.463 Base-Backbone interact. energy: -0.449 local terms energy: -116.627813 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -284.630653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.630653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.630653 (E_RNA) where: Base-Base interactions energy: -192.062 where: short stacking energy: -88.523 Base-Backbone interact. energy: -0.588 local terms energy: -91.980153 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -7.324 tors. eta vs tors. theta energy: -19.766 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: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -288.764537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.764537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.764537 (E_RNA) where: Base-Base interactions energy: -184.679 where: short stacking energy: -91.242 Base-Backbone interact. energy: 0.353 local terms energy: -104.437825 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -24.893 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: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -266.907817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.907817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.907817 (E_RNA) where: Base-Base interactions energy: -159.116 where: short stacking energy: -93.736 Base-Backbone interact. energy: -0.399 local terms energy: -107.392735 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -22.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -216.604437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.604437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.604437 (E_RNA) where: Base-Base interactions energy: -121.550 where: short stacking energy: -64.979 Base-Backbone interact. energy: -0.558 local terms energy: -94.496597 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -8.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -137.705922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.705922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.705922 (E_RNA) where: Base-Base interactions energy: -65.592 where: short stacking energy: -51.237 Base-Backbone interact. energy: 0.366 local terms energy: -72.480126 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -1.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -120.669007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.669007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.669007 (E_RNA) where: Base-Base interactions energy: -54.325 where: short stacking energy: -50.434 Base-Backbone interact. energy: -1.778 local terms energy: -64.566511 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -3.641 tors. eta vs tors. theta energy: -0.977 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: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -408.776812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.776812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.776812 (E_RNA) where: Base-Base interactions energy: -283.051 where: short stacking energy: -126.731 Base-Backbone interact. energy: -0.855 local terms energy: -124.871226 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -20.028 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: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -393.957792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.957792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.957792 (E_RNA) where: Base-Base interactions energy: -278.589 where: short stacking energy: -120.784 Base-Backbone interact. energy: 0.853 local terms energy: -116.221355 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -29.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -404.580581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.580581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.580581 (E_RNA) where: Base-Base interactions energy: -270.659 where: short stacking energy: -131.357 Base-Backbone interact. energy: -0.829 local terms energy: -133.092711 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -37.494 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: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -353.478126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.478126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.478126 (E_RNA) where: Base-Base interactions energy: -236.998 where: short stacking energy: -104.675 Base-Backbone interact. energy: -0.769 local terms energy: -115.711853 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -27.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -324.736970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.736970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.736970 (E_RNA) where: Base-Base interactions energy: -218.319 where: short stacking energy: -100.508 Base-Backbone interact. energy: 4.326 local terms energy: -110.743711 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -268.222886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.222886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.222886 (E_RNA) where: Base-Base interactions energy: -160.340 where: short stacking energy: -88.289 Base-Backbone interact. energy: -1.186 local terms energy: -106.697117 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -20.184 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: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -260.928551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.928551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.928551 (E_RNA) where: Base-Base interactions energy: -163.540 where: short stacking energy: -91.056 Base-Backbone interact. energy: -0.187 local terms energy: -97.200813 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -16.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -223.355501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.355501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.355501 (E_RNA) where: Base-Base interactions energy: -134.253 where: short stacking energy: -71.049 Base-Backbone interact. energy: -0.302 local terms energy: -88.800026 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -18.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -173.162924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.162924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.162924 (E_RNA) where: Base-Base interactions energy: -90.713 where: short stacking energy: -60.015 Base-Backbone interact. energy: -0.605 local terms energy: -81.844613 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -5.620 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: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -129.717324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.717324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.717324 (E_RNA) where: Base-Base interactions energy: -52.778 where: short stacking energy: -49.236 Base-Backbone interact. energy: -0.134 local terms energy: -76.805775 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -6.922 tors. eta vs tors. theta energy: -5.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -402.508141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.508141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.508141 (E_RNA) where: Base-Base interactions energy: -268.263 where: short stacking energy: -126.465 Base-Backbone interact. energy: -0.230 local terms energy: -134.015953 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -35.481 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: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -384.790612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.790612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.790612 (E_RNA) where: Base-Base interactions energy: -267.534 where: short stacking energy: -118.421 Base-Backbone interact. energy: -0.892 local terms energy: -116.365545 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -20.773 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: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -399.823918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.823918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.823918 (E_RNA) where: Base-Base interactions energy: -275.140 where: short stacking energy: -127.993 Base-Backbone interact. energy: -0.394 local terms energy: -124.289984 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -355.549242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.549242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.549242 (E_RNA) where: Base-Base interactions energy: -231.240 where: short stacking energy: -107.809 Base-Backbone interact. energy: -0.771 local terms energy: -123.538958 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -28.839 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: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -330.260127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.260127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.260127 (E_RNA) where: Base-Base interactions energy: -206.790 where: short stacking energy: -94.984 Base-Backbone interact. energy: -2.161 local terms energy: -121.308911 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -28.239 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: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -260.429012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.429012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.429012 (E_RNA) where: Base-Base interactions energy: -158.393 where: short stacking energy: -93.847 Base-Backbone interact. energy: -0.139 local terms energy: -101.896653 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -23.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -268.610048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.610048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.610048 (E_RNA) where: Base-Base interactions energy: -169.496 where: short stacking energy: -83.306 Base-Backbone interact. energy: -1.092 local terms energy: -98.022078 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -23.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -239.735780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.735780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.735780 (E_RNA) where: Base-Base interactions energy: -140.378 where: short stacking energy: -83.275 Base-Backbone interact. energy: -0.424 local terms energy: -98.933788 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -11.449 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: 67 Temperature: 1.300000 Total energy: -137.338559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.338559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.338559 (E_RNA) where: Base-Base interactions energy: -54.264 where: short stacking energy: -48.200 Base-Backbone interact. energy: -0.146 local terms energy: -82.928698 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -8.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -114.881583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.881583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.881583 (E_RNA) where: Base-Base interactions energy: -45.495 where: short stacking energy: -42.705 Base-Backbone interact. energy: -0.638 local terms energy: -68.749267 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: 0.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -406.664860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.664860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.664860 (E_RNA) where: Base-Base interactions energy: -280.848 where: short stacking energy: -108.287 Base-Backbone interact. energy: -0.100 local terms energy: -125.717256 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -397.769444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.769444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.769444 (E_RNA) where: Base-Base interactions energy: -277.835 where: short stacking energy: -117.728 Base-Backbone interact. energy: -1.756 local terms energy: -118.178570 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -28.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -397.709853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.709853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.709853 (E_RNA) where: Base-Base interactions energy: -271.615 where: short stacking energy: -122.420 Base-Backbone interact. energy: -0.059 local terms energy: -126.035821 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -365.452100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.452100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.452100 (E_RNA) where: Base-Base interactions energy: -252.034 where: short stacking energy: -113.761 Base-Backbone interact. energy: -0.677 local terms energy: -112.741563 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -28.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -331.003984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.003984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.003984 (E_RNA) where: Base-Base interactions energy: -219.886 where: short stacking energy: -111.594 Base-Backbone interact. energy: -0.473 local terms energy: -110.645108 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -31.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -261.660264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.660264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.660264 (E_RNA) where: Base-Base interactions energy: -170.665 where: short stacking energy: -98.539 Base-Backbone interact. energy: -0.012 local terms energy: -90.983423 where: bonds (distance) C4'-P energy: -10.582 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -13.581 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: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -231.991938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.991938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.991938 (E_RNA) where: Base-Base interactions energy: -152.653 where: short stacking energy: -74.905 Base-Backbone interact. energy: -0.577 local terms energy: -78.761682 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -13.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -236.982996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.982996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.982996 (E_RNA) where: Base-Base interactions energy: -141.652 where: short stacking energy: -72.509 Base-Backbone interact. energy: -0.219 local terms energy: -95.111529 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -13.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -122.471678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.471678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.471678 (E_RNA) where: Base-Base interactions energy: -52.611 where: short stacking energy: -38.353 Base-Backbone interact. energy: -0.951 local terms energy: -68.910394 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: 1.006 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: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -113.411609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.411609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.411609 (E_RNA) where: Base-Base interactions energy: -49.013 where: short stacking energy: -46.585 Base-Backbone interact. energy: -0.369 local terms energy: -64.029193 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -10.593 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -0.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -408.125128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.125128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.125128 (E_RNA) where: Base-Base interactions energy: -281.030 where: short stacking energy: -126.006 Base-Backbone interact. energy: -0.814 local terms energy: -126.281711 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -35.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -399.002550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.002550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.002550 (E_RNA) where: Base-Base interactions energy: -280.397 where: short stacking energy: -124.898 Base-Backbone interact. energy: -0.018 local terms energy: -118.587769 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -392.806670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.806670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.806670 (E_RNA) where: Base-Base interactions energy: -275.468 where: short stacking energy: -120.266 Base-Backbone interact. energy: 0.513 local terms energy: -117.851301 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -27.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -365.598094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.598094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.598094 (E_RNA) where: Base-Base interactions energy: -249.805 where: short stacking energy: -112.054 Base-Backbone interact. energy: 0.719 local terms energy: -116.511936 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -17.349 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: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -319.159724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.159724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.159724 (E_RNA) where: Base-Base interactions energy: -205.860 where: short stacking energy: -95.985 Base-Backbone interact. energy: -0.115 local terms energy: -113.185345 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -32.224 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: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -270.738264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.738264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.738264 (E_RNA) where: Base-Base interactions energy: -186.852 where: short stacking energy: -83.144 Base-Backbone interact. energy: -0.203 local terms energy: -83.683088 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -15.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -291.479094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.479094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.479094 (E_RNA) where: Base-Base interactions energy: -183.776 where: short stacking energy: -99.234 Base-Backbone interact. energy: -0.023 local terms energy: -107.680162 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -26.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -235.266082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.266082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.266082 (E_RNA) where: Base-Base interactions energy: -151.811 where: short stacking energy: -69.584 Base-Backbone interact. energy: 1.926 local terms energy: -85.380881 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -10.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -149.450978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.450978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.450978 (E_RNA) where: Base-Base interactions energy: -57.940 where: short stacking energy: -46.165 Base-Backbone interact. energy: -1.041 local terms energy: -90.470018 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -127.891484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.891484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.891484 (E_RNA) where: Base-Base interactions energy: -48.839 where: short stacking energy: -42.558 Base-Backbone interact. energy: 0.128 local terms energy: -79.181141 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -7.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -414.459695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.459695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.459695 (E_RNA) where: Base-Base interactions energy: -282.630 where: short stacking energy: -132.222 Base-Backbone interact. energy: -0.472 local terms energy: -131.357460 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -401.368433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.368433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.368433 (E_RNA) where: Base-Base interactions energy: -280.603 where: short stacking energy: -116.456 Base-Backbone interact. energy: -1.661 local terms energy: -119.103616 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -34.980 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: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -387.387555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.387555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.387555 (E_RNA) where: Base-Base interactions energy: -270.776 where: short stacking energy: -120.851 Base-Backbone interact. energy: -0.330 local terms energy: -116.282238 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -32.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -363.158383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.158383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.158383 (E_RNA) where: Base-Base interactions energy: -242.303 where: short stacking energy: -114.057 Base-Backbone interact. energy: 0.121 local terms energy: -120.976045 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -28.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -308.074301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.074301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.074301 (E_RNA) where: Base-Base interactions energy: -202.083 where: short stacking energy: -83.580 Base-Backbone interact. energy: -0.389 local terms energy: -105.602341 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -23.925 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: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -288.277043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.277043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.277043 (E_RNA) where: Base-Base interactions energy: -188.464 where: short stacking energy: -89.720 Base-Backbone interact. energy: -0.566 local terms energy: -99.247194 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -21.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -236.127769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.127769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.127769 (E_RNA) where: Base-Base interactions energy: -140.836 where: short stacking energy: -76.845 Base-Backbone interact. energy: -0.596 local terms energy: -94.695770 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -18.945 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: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -223.830138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.830138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.830138 (E_RNA) where: Base-Base interactions energy: -139.292 where: short stacking energy: -63.977 Base-Backbone interact. energy: -0.386 local terms energy: -84.152676 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -11.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -132.249724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.249724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.249724 (E_RNA) where: Base-Base interactions energy: -58.362 where: short stacking energy: -38.524 Base-Backbone interact. energy: -2.069 local terms energy: -71.818479 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -2.309 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: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -120.326792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.326792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.326792 (E_RNA) where: Base-Base interactions energy: -55.764 where: short stacking energy: -43.425 Base-Backbone interact. energy: 0.367 local terms energy: -64.929938 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -10.979 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -2.515 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: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -411.228422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.228422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.228422 (E_RNA) where: Base-Base interactions energy: -288.057 where: short stacking energy: -140.184 Base-Backbone interact. energy: -0.056 local terms energy: -123.115345 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -37.494 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: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -391.292857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.292857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.292857 (E_RNA) where: Base-Base interactions energy: -279.706 where: short stacking energy: -120.034 Base-Backbone interact. energy: -1.796 local terms energy: -109.791095 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -29.483 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: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -391.509917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.509917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.509917 (E_RNA) where: Base-Base interactions energy: -272.734 where: short stacking energy: -118.233 Base-Backbone interact. energy: -0.081 local terms energy: -118.694693 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -12.950 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: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -360.262154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.262154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.262154 (E_RNA) where: Base-Base interactions energy: -235.575 where: short stacking energy: -120.057 Base-Backbone interact. energy: 1.242 local terms energy: -125.929685 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -33.812 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: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -337.679623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.679623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.679623 (E_RNA) where: Base-Base interactions energy: -224.898 where: short stacking energy: -95.677 Base-Backbone interact. energy: -0.912 local terms energy: -111.870143 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -24.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -298.472662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.472662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.472662 (E_RNA) where: Base-Base interactions energy: -194.990 where: short stacking energy: -90.239 Base-Backbone interact. energy: -1.610 local terms energy: -101.873371 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -21.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -244.271007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.271007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.271007 (E_RNA) where: Base-Base interactions energy: -147.127 where: short stacking energy: -80.746 Base-Backbone interact. energy: -0.216 local terms energy: -96.928117 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -21.017 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: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -217.442649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.442649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.442649 (E_RNA) where: Base-Base interactions energy: -142.389 where: short stacking energy: -52.959 Base-Backbone interact. energy: -0.548 local terms energy: -74.505751 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -4.954 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: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -136.254404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.254404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.254404 (E_RNA) where: Base-Base interactions energy: -64.950 where: short stacking energy: -52.003 Base-Backbone interact. energy: -0.160 local terms energy: -71.145169 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -13.422 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -4.573 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: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -114.406374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.406374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.406374 (E_RNA) where: Base-Base interactions energy: -48.744 where: short stacking energy: -45.236 Base-Backbone interact. energy: -0.291 local terms energy: -65.370790 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: 2.498 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: 72 Temperature: 0.900000 Total energy: -410.248804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.248804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.248804 (E_RNA) where: Base-Base interactions energy: -283.619 where: short stacking energy: -121.587 Base-Backbone interact. energy: -1.123 local terms energy: -125.507146 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -18.842 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: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -390.978859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.978859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.978859 (E_RNA) where: Base-Base interactions energy: -271.538 where: short stacking energy: -127.543 Base-Backbone interact. energy: -0.218 local terms energy: -119.223316 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -390.856967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.856967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.856967 (E_RNA) where: Base-Base interactions energy: -267.271 where: short stacking energy: -118.641 Base-Backbone interact. energy: -0.412 local terms energy: -123.173610 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -35.427 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: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -360.721008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.721008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.721008 (E_RNA) where: Base-Base interactions energy: -245.857 where: short stacking energy: -109.388 Base-Backbone interact. energy: 1.078 local terms energy: -115.942784 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -330.217810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.217810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.217810 (E_RNA) where: Base-Base interactions energy: -220.438 where: short stacking energy: -86.342 Base-Backbone interact. energy: -0.164 local terms energy: -109.616622 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -23.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -282.900894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.900894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.900894 (E_RNA) where: Base-Base interactions energy: -182.829 where: short stacking energy: -88.151 Base-Backbone interact. energy: -0.059 local terms energy: -100.012650 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -24.039 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: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -240.493155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.493155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.493155 (E_RNA) where: Base-Base interactions energy: -155.730 where: short stacking energy: -77.197 Base-Backbone interact. energy: -0.406 local terms energy: -84.356252 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -14.913 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: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -228.312075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.312075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.312075 (E_RNA) where: Base-Base interactions energy: -143.771 where: short stacking energy: -71.263 Base-Backbone interact. energy: -0.969 local terms energy: -83.572573 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -8.710 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: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -132.128575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.128575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.128575 (E_RNA) where: Base-Base interactions energy: -68.272 where: short stacking energy: -51.161 Base-Backbone interact. energy: -1.452 local terms energy: -62.405108 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -0.609 tors. eta vs tors. theta energy: -4.441 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: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -117.509340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.509340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.509340 (E_RNA) where: Base-Base interactions energy: -46.898 where: short stacking energy: -47.110 Base-Backbone interact. energy: 0.151 local terms energy: -70.763157 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -4.540 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: 73 Temperature: 0.900000 Total energy: -411.913683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.913683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.913683 (E_RNA) where: Base-Base interactions energy: -280.966 where: short stacking energy: -124.576 Base-Backbone interact. energy: -0.815 local terms energy: -130.133125 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -407.799799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.799799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.799799 (E_RNA) where: Base-Base interactions energy: -282.117 where: short stacking energy: -125.746 Base-Backbone interact. energy: -0.461 local terms energy: -125.221665 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -19.002 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: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -385.645752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.645752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.645752 (E_RNA) where: Base-Base interactions energy: -257.927 where: short stacking energy: -116.647 Base-Backbone interact. energy: -1.306 local terms energy: -126.413058 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -32.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -335.924798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.924798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.924798 (E_RNA) where: Base-Base interactions energy: -232.248 where: short stacking energy: -90.791 Base-Backbone interact. energy: 1.596 local terms energy: -105.273151 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -15.809 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: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -341.491931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.491931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.491931 (E_RNA) where: Base-Base interactions energy: -229.699 where: short stacking energy: -100.074 Base-Backbone interact. energy: -0.055 local terms energy: -111.738097 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -18.876 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: 73 Temperature: 1.150000 Total energy: -274.156531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.156531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.156531 (E_RNA) where: Base-Base interactions energy: -171.821 where: short stacking energy: -96.729 Base-Backbone interact. energy: -0.042 local terms energy: -102.293865 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -23.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -257.560181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.560181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.560181 (E_RNA) where: Base-Base interactions energy: -166.909 where: short stacking energy: -74.896 Base-Backbone interact. energy: -0.487 local terms energy: -90.164064 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -14.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -236.688388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.688388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.688388 (E_RNA) where: Base-Base interactions energy: -149.366 where: short stacking energy: -60.486 Base-Backbone interact. energy: -1.490 local terms energy: -85.833003 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -10.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -128.713730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.713730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.713730 (E_RNA) where: Base-Base interactions energy: -60.413 where: short stacking energy: -33.970 Base-Backbone interact. energy: -0.783 local terms energy: -67.518403 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: 3.972 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: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -125.319621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.319621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.319621 (E_RNA) where: Base-Base interactions energy: -43.430 where: short stacking energy: -40.967 Base-Backbone interact. energy: -0.881 local terms energy: -81.008620 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -2.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -404.546620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.546620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.546620 (E_RNA) where: Base-Base interactions energy: -271.770 where: short stacking energy: -129.573 Base-Backbone interact. energy: -0.072 local terms energy: -132.704439 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -405.130441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.130441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.130441 (E_RNA) where: Base-Base interactions energy: -282.555 where: short stacking energy: -126.188 Base-Backbone interact. energy: -0.430 local terms energy: -122.145547 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -30.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -389.105404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.105404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.105404 (E_RNA) where: Base-Base interactions energy: -263.816 where: short stacking energy: -114.953 Base-Backbone interact. energy: -1.358 local terms energy: -123.931197 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -337.139449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.139449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.139449 (E_RNA) where: Base-Base interactions energy: -221.129 where: short stacking energy: -98.569 Base-Backbone interact. energy: -0.209 local terms energy: -115.801487 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -23.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -356.791371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.791371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.791371 (E_RNA) where: Base-Base interactions energy: -237.128 where: short stacking energy: -114.031 Base-Backbone interact. energy: -0.486 local terms energy: -119.177992 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -17.301 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: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -293.245295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.245295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.245295 (E_RNA) where: Base-Base interactions energy: -192.022 where: short stacking energy: -97.437 Base-Backbone interact. energy: -0.791 local terms energy: -100.431561 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -23.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -239.059274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.059274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.059274 (E_RNA) where: Base-Base interactions energy: -142.886 where: short stacking energy: -90.786 Base-Backbone interact. energy: -0.783 local terms energy: -95.391006 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -20.863 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: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -220.325225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.325225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.325225 (E_RNA) where: Base-Base interactions energy: -132.228 where: short stacking energy: -64.808 Base-Backbone interact. energy: -0.614 local terms energy: -87.483807 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -8.276 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: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -144.468319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.468319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.468319 (E_RNA) where: Base-Base interactions energy: -75.641 where: short stacking energy: -37.727 Base-Backbone interact. energy: -0.536 local terms energy: -68.291600 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: 2.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -116.539928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.539928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.539928 (E_RNA) where: Base-Base interactions energy: -34.205 where: short stacking energy: -33.408 Base-Backbone interact. energy: 0.893 local terms energy: -83.228097 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -4.802 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: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -399.720119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.720119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.720119 (E_RNA) where: Base-Base interactions energy: -275.486 where: short stacking energy: -124.778 Base-Backbone interact. energy: -0.013 local terms energy: -124.221971 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -37.766 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: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -408.631686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.631686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.631686 (E_RNA) where: Base-Base interactions energy: -277.669 where: short stacking energy: -127.909 Base-Backbone interact. energy: -0.301 local terms energy: -130.661972 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -17.898 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: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -384.974064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.974064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.974064 (E_RNA) where: Base-Base interactions energy: -266.321 where: short stacking energy: -119.095 Base-Backbone interact. energy: -0.166 local terms energy: -118.487899 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -32.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -358.887187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.887187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.887187 (E_RNA) where: Base-Base interactions energy: -241.797 where: short stacking energy: -120.461 Base-Backbone interact. energy: -0.530 local terms energy: -116.559525 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -15.251 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: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -333.223484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.223484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.223484 (E_RNA) where: Base-Base interactions energy: -225.103 where: short stacking energy: -109.439 Base-Backbone interact. energy: -0.198 local terms energy: -107.922899 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -249.109394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.109394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.109394 (E_RNA) where: Base-Base interactions energy: -154.883 where: short stacking energy: -81.702 Base-Backbone interact. energy: -0.832 local terms energy: -93.394615 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -19.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -293.969368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.969368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.969368 (E_RNA) where: Base-Base interactions energy: -185.433 where: short stacking energy: -102.973 Base-Backbone interact. energy: -0.021 local terms energy: -108.515188 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -25.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -224.067595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.067595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.067595 (E_RNA) where: Base-Base interactions energy: -142.697 where: short stacking energy: -54.106 Base-Backbone interact. energy: -0.597 local terms energy: -80.773605 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -6.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -138.744088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.744088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.744088 (E_RNA) where: Base-Base interactions energy: -49.836 where: short stacking energy: -49.233 Base-Backbone interact. energy: -0.124 local terms energy: -88.783998 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -11.257 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: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -122.096637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.096637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.096637 (E_RNA) where: Base-Base interactions energy: -55.804 where: short stacking energy: -40.870 Base-Backbone interact. energy: 0.195 local terms energy: -66.486804 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: 1.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -410.486520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.486520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.486520 (E_RNA) where: Base-Base interactions energy: -271.320 where: short stacking energy: -122.839 Base-Backbone interact. energy: -1.680 local terms energy: -137.486080 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -403.063798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.063798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.063798 (E_RNA) where: Base-Base interactions energy: -276.866 where: short stacking energy: -121.974 Base-Backbone interact. energy: 0.518 local terms energy: -126.715609 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -394.776326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.776326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.776326 (E_RNA) where: Base-Base interactions energy: -274.095 where: short stacking energy: -118.758 Base-Backbone interact. energy: -0.563 local terms energy: -120.117850 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -17.728 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: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -363.956714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.956714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.956714 (E_RNA) where: Base-Base interactions energy: -250.776 where: short stacking energy: -125.884 Base-Backbone interact. energy: -0.141 local terms energy: -113.039128 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -32.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -309.459129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.459129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.459129 (E_RNA) where: Base-Base interactions energy: -209.505 where: short stacking energy: -84.917 Base-Backbone interact. energy: -0.716 local terms energy: -99.237751 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -16.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -255.589059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.589059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.589059 (E_RNA) where: Base-Base interactions energy: -156.952 where: short stacking energy: -89.894 Base-Backbone interact. energy: 0.646 local terms energy: -99.283317 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -18.533 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: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -273.164897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.164897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.164897 (E_RNA) where: Base-Base interactions energy: -172.188 where: short stacking energy: -79.478 Base-Backbone interact. energy: -0.234 local terms energy: -100.742343 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -220.349924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.349924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.349924 (E_RNA) where: Base-Base interactions energy: -129.240 where: short stacking energy: -72.920 Base-Backbone interact. energy: 0.678 local terms energy: -91.787549 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -13.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -134.256868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.256868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.256868 (E_RNA) where: Base-Base interactions energy: -51.200 where: short stacking energy: -44.753 Base-Backbone interact. energy: -0.688 local terms energy: -82.368589 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -1.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -122.945078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.945078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.945078 (E_RNA) where: Base-Base interactions energy: -65.272 where: short stacking energy: -38.901 Base-Backbone interact. energy: -0.268 local terms energy: -57.405295 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: 7.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -412.058023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.058023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.058023 (E_RNA) where: Base-Base interactions energy: -276.157 where: short stacking energy: -138.116 Base-Backbone interact. energy: -0.319 local terms energy: -135.582878 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -397.201226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.201226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.201226 (E_RNA) where: Base-Base interactions energy: -275.028 where: short stacking energy: -129.311 Base-Backbone interact. energy: -0.020 local terms energy: -122.152619 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -16.942 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: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -382.342566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.342566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.342566 (E_RNA) where: Base-Base interactions energy: -269.338 where: short stacking energy: -114.364 Base-Backbone interact. energy: -0.235 local terms energy: -112.769617 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -18.487 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: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -356.370591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.370591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.370591 (E_RNA) where: Base-Base interactions energy: -234.089 where: short stacking energy: -115.184 Base-Backbone interact. energy: -0.499 local terms energy: -121.782226 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -33.361 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: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -336.913730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.913730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.913730 (E_RNA) where: Base-Base interactions energy: -223.242 where: short stacking energy: -91.465 Base-Backbone interact. energy: 0.085 local terms energy: -113.757145 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -26.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -279.374076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.374076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.374076 (E_RNA) where: Base-Base interactions energy: -183.325 where: short stacking energy: -95.196 Base-Backbone interact. energy: -0.097 local terms energy: -95.951160 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -20.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -243.220506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.220506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.220506 (E_RNA) where: Base-Base interactions energy: -149.256 where: short stacking energy: -83.300 Base-Backbone interact. energy: -0.871 local terms energy: -93.093834 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -17.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -248.744021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.744021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.744021 (E_RNA) where: Base-Base interactions energy: -160.165 where: short stacking energy: -82.081 Base-Backbone interact. energy: -0.404 local terms energy: -88.174493 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -13.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -128.007391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.007391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.007391 (E_RNA) where: Base-Base interactions energy: -58.062 where: short stacking energy: -52.600 Base-Backbone interact. energy: 1.961 local terms energy: -71.906644 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -1.460 tors. eta vs tors. theta energy: -4.596 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: 77 Temperature: 1.350000 Total energy: -124.916593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.916593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.916593 (E_RNA) where: Base-Base interactions energy: -49.539 where: short stacking energy: -47.991 Base-Backbone interact. energy: -0.593 local terms energy: -74.784993 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: 0.849 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: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -407.540868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.540868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.540868 (E_RNA) where: Base-Base interactions energy: -282.171 where: short stacking energy: -124.799 Base-Backbone interact. energy: -0.055 local terms energy: -125.315116 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -20.925 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: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -397.642375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.642375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.642375 (E_RNA) where: Base-Base interactions energy: -277.113 where: short stacking energy: -139.692 Base-Backbone interact. energy: -0.051 local terms energy: -120.478666 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -369.708557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.708557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.708557 (E_RNA) where: Base-Base interactions energy: -248.086 where: short stacking energy: -119.735 Base-Backbone interact. energy: -0.316 local terms energy: -121.306496 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -35.054 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: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -376.910598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.910598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.910598 (E_RNA) where: Base-Base interactions energy: -247.847 where: short stacking energy: -116.208 Base-Backbone interact. energy: -0.868 local terms energy: -128.195722 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -336.237581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.237581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.237581 (E_RNA) where: Base-Base interactions energy: -231.863 where: short stacking energy: -106.742 Base-Backbone interact. energy: 1.078 local terms energy: -105.452713 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -23.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -312.183162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.183162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.183162 (E_RNA) where: Base-Base interactions energy: -207.598 where: short stacking energy: -110.147 Base-Backbone interact. energy: -0.202 local terms energy: -104.383904 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -25.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -252.727633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.727633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.727633 (E_RNA) where: Base-Base interactions energy: -147.348 where: short stacking energy: -89.207 Base-Backbone interact. energy: 0.027 local terms energy: -105.405955 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -20.816 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: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -218.010160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.010160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.010160 (E_RNA) where: Base-Base interactions energy: -125.020 where: short stacking energy: -68.551 Base-Backbone interact. energy: -1.484 local terms energy: -91.506177 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -13.751 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: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -142.555663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.555663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.555663 (E_RNA) where: Base-Base interactions energy: -51.772 where: short stacking energy: -50.005 Base-Backbone interact. energy: -0.629 local terms energy: -90.155271 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -6.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -156.834407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.834407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.834407 (E_RNA) where: Base-Base interactions energy: -88.827 where: short stacking energy: -41.905 Base-Backbone interact. energy: -0.285 local terms energy: -67.722095 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: 0.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -410.992068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.992068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.992068 (E_RNA) where: Base-Base interactions energy: -277.758 where: short stacking energy: -128.712 Base-Backbone interact. energy: -0.341 local terms energy: -132.892614 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -380.975805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.975805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.975805 (E_RNA) where: Base-Base interactions energy: -251.988 where: short stacking energy: -121.927 Base-Backbone interact. energy: -0.022 local terms energy: -128.966523 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -39.067 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: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -389.774478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.774478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.774478 (E_RNA) where: Base-Base interactions energy: -268.044 where: short stacking energy: -127.224 Base-Backbone interact. energy: -0.097 local terms energy: -121.633049 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -33.656 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: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -360.333146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.333146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.333146 (E_RNA) where: Base-Base interactions energy: -246.431 where: short stacking energy: -105.004 Base-Backbone interact. energy: -0.548 local terms energy: -113.353458 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -27.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -330.207223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.207223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.207223 (E_RNA) where: Base-Base interactions energy: -221.208 where: short stacking energy: -95.082 Base-Backbone interact. energy: 0.618 local terms energy: -109.616478 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -20.606 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: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -248.988382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.988382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.988382 (E_RNA) where: Base-Base interactions energy: -160.539 where: short stacking energy: -69.627 Base-Backbone interact. energy: -0.873 local terms energy: -87.575878 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -12.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -282.235462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.235462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.235462 (E_RNA) where: Base-Base interactions energy: -181.167 where: short stacking energy: -87.489 Base-Backbone interact. energy: -2.146 local terms energy: -98.922592 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -20.219 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: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -221.727046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.727046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.727046 (E_RNA) where: Base-Base interactions energy: -133.981 where: short stacking energy: -70.411 Base-Backbone interact. energy: -0.354 local terms energy: -87.392085 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -15.996 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: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -173.549231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.549231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.549231 (E_RNA) where: Base-Base interactions energy: -97.181 where: short stacking energy: -48.342 Base-Backbone interact. energy: -0.350 local terms energy: -76.018603 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -7.161 tors. eta vs tors. theta energy: -4.086 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: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -169.808297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.808297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.808297 (E_RNA) where: Base-Base interactions energy: -90.400 where: short stacking energy: -40.353 Base-Backbone interact. energy: -0.548 local terms energy: -78.860244 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -3.388 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: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -409.903538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.903538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.903538 (E_RNA) where: Base-Base interactions energy: -278.023 where: short stacking energy: -126.084 Base-Backbone interact. energy: -0.333 local terms energy: -131.546898 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -373.446793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.446793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.446793 (E_RNA) where: Base-Base interactions energy: -253.763 where: short stacking energy: -122.737 Base-Backbone interact. energy: -0.124 local terms energy: -119.560085 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -34.899 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: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -388.697437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.697437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.697437 (E_RNA) where: Base-Base interactions energy: -268.863 where: short stacking energy: -118.712 Base-Backbone interact. energy: -0.364 local terms energy: -119.470052 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -31.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -345.799804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.799804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.799804 (E_RNA) where: Base-Base interactions energy: -234.800 where: short stacking energy: -109.787 Base-Backbone interact. energy: -0.852 local terms energy: -110.147142 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -25.454 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: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -325.865915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.865915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.865915 (E_RNA) where: Base-Base interactions energy: -217.765 where: short stacking energy: -96.223 Base-Backbone interact. energy: -0.419 local terms energy: -107.681424 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -18.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -249.254725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.254725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.254725 (E_RNA) where: Base-Base interactions energy: -157.643 where: short stacking energy: -99.028 Base-Backbone interact. energy: -0.313 local terms energy: -91.298991 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -21.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -241.190371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.190371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.190371 (E_RNA) where: Base-Base interactions energy: -142.425 where: short stacking energy: -91.561 Base-Backbone interact. energy: -0.157 local terms energy: -98.607838 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -15.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -217.994455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.994455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.994455 (E_RNA) where: Base-Base interactions energy: -128.365 where: short stacking energy: -75.926 Base-Backbone interact. energy: 0.008 local terms energy: -89.637126 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -13.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -187.427550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.427550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.427550 (E_RNA) where: Base-Base interactions energy: -91.821 where: short stacking energy: -57.562 Base-Backbone interact. energy: -0.151 local terms energy: -95.455440 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -11.796 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: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -142.357885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.357885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.357885 (E_RNA) where: Base-Base interactions energy: -56.569 where: short stacking energy: -56.064 Base-Backbone interact. energy: 0.451 local terms energy: -86.240431 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -10.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -416.952334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.952334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.952334 (E_RNA) where: Base-Base interactions energy: -281.270 where: short stacking energy: -130.477 Base-Backbone interact. energy: -0.425 local terms energy: -135.257299 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -40.398 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: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -400.231670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.231670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.231670 (E_RNA) where: Base-Base interactions energy: -271.277 where: short stacking energy: -123.414 Base-Backbone interact. energy: -0.172 local terms energy: -128.782590 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -373.217014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.217014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.217014 (E_RNA) where: Base-Base interactions energy: -245.409 where: short stacking energy: -119.572 Base-Backbone interact. energy: -0.291 local terms energy: -127.516851 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -35.958 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: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -312.757101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.757101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.757101 (E_RNA) where: Base-Base interactions energy: -212.541 where: short stacking energy: -92.418 Base-Backbone interact. energy: 0.865 local terms energy: -101.081237 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -22.320 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: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -351.344875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.344875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.344875 (E_RNA) where: Base-Base interactions energy: -236.734 where: short stacking energy: -100.312 Base-Backbone interact. energy: -1.207 local terms energy: -113.403627 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -248.509808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.509808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.509808 (E_RNA) where: Base-Base interactions energy: -153.596 where: short stacking energy: -79.708 Base-Backbone interact. energy: 0.913 local terms energy: -95.826662 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -13.025 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: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -230.809104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.809104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.809104 (E_RNA) where: Base-Base interactions energy: -143.331 where: short stacking energy: -81.419 Base-Backbone interact. energy: -0.596 local terms energy: -86.882267 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -12.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -232.386707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.386707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.386707 (E_RNA) where: Base-Base interactions energy: -137.056 where: short stacking energy: -83.004 Base-Backbone interact. energy: -0.976 local terms energy: -94.355041 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -21.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -118.652511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.652511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.652511 (E_RNA) where: Base-Base interactions energy: -55.450 where: short stacking energy: -43.463 Base-Backbone interact. energy: -0.426 local terms energy: -62.775576 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: 4.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -127.675208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.675208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.675208 (E_RNA) where: Base-Base interactions energy: -54.044 where: short stacking energy: -44.633 Base-Backbone interact. energy: -0.148 local terms energy: -73.483722 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -6.337 tors. eta vs tors. theta energy: -5.265 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: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -417.542816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.542816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.542816 (E_RNA) where: Base-Base interactions energy: -281.435 where: short stacking energy: -128.153 Base-Backbone interact. energy: -1.013 local terms energy: -135.095744 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -37.753 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: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -403.893633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.893633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.893633 (E_RNA) where: Base-Base interactions energy: -275.684 where: short stacking energy: -120.247 Base-Backbone interact. energy: -0.097 local terms energy: -128.112144 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -369.705752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.705752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.705752 (E_RNA) where: Base-Base interactions energy: -249.706 where: short stacking energy: -118.576 Base-Backbone interact. energy: -0.016 local terms energy: -119.984446 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -29.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -332.785700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.785700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.785700 (E_RNA) where: Base-Base interactions energy: -214.142 where: short stacking energy: -102.758 Base-Backbone interact. energy: -1.361 local terms energy: -117.282613 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -30.282 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: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -347.774341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.774341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.774341 (E_RNA) where: Base-Base interactions energy: -233.693 where: short stacking energy: -105.352 Base-Backbone interact. energy: -1.261 local terms energy: -112.819951 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -22.925 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: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -254.643927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.643927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.643927 (E_RNA) where: Base-Base interactions energy: -158.318 where: short stacking energy: -87.893 Base-Backbone interact. energy: -0.140 local terms energy: -96.185513 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -10.626 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: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -246.559232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.559232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.559232 (E_RNA) where: Base-Base interactions energy: -154.719 where: short stacking energy: -83.696 Base-Backbone interact. energy: -0.267 local terms energy: -91.573579 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -15.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -231.256507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.256507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.256507 (E_RNA) where: Base-Base interactions energy: -139.372 where: short stacking energy: -77.534 Base-Backbone interact. energy: 0.846 local terms energy: -92.730777 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -17.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -126.292349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.292349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.292349 (E_RNA) where: Base-Base interactions energy: -48.007 where: short stacking energy: -39.197 Base-Backbone interact. energy: -0.292 local terms energy: -77.993845 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: 0.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -125.509486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.509486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.509486 (E_RNA) where: Base-Base interactions energy: -49.755 where: short stacking energy: -43.172 Base-Backbone interact. energy: -0.350 local terms energy: -75.405137 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -8.389 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: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -413.315411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.315411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.315411 (E_RNA) where: Base-Base interactions energy: -275.046 where: short stacking energy: -133.119 Base-Backbone interact. energy: -2.041 local terms energy: -136.227717 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -406.590225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.590225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.590225 (E_RNA) where: Base-Base interactions energy: -275.098 where: short stacking energy: -123.492 Base-Backbone interact. energy: 1.314 local terms energy: -132.806400 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -370.016334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.016334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.016334 (E_RNA) where: Base-Base interactions energy: -244.349 where: short stacking energy: -118.376 Base-Backbone interact. energy: -0.024 local terms energy: -125.643427 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -33.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -362.627124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.627124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.627124 (E_RNA) where: Base-Base interactions energy: -241.111 where: short stacking energy: -122.612 Base-Backbone interact. energy: -0.252 local terms energy: -121.264802 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -31.666 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: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -328.712696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.712696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.712696 (E_RNA) where: Base-Base interactions energy: -224.005 where: short stacking energy: -93.377 Base-Backbone interact. energy: -0.428 local terms energy: -104.280052 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -273.264446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.264446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.264446 (E_RNA) where: Base-Base interactions energy: -174.558 where: short stacking energy: -88.838 Base-Backbone interact. energy: -0.567 local terms energy: -98.139430 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -21.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -227.079218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.079218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.079218 (E_RNA) where: Base-Base interactions energy: -135.939 where: short stacking energy: -67.379 Base-Backbone interact. energy: 0.189 local terms energy: -91.329176 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -10.885 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: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -223.311045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.311045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.311045 (E_RNA) where: Base-Base interactions energy: -135.584 where: short stacking energy: -58.805 Base-Backbone interact. energy: -0.847 local terms energy: -86.880761 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -9.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -135.710720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.710720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.710720 (E_RNA) where: Base-Base interactions energy: -55.678 where: short stacking energy: -55.678 Base-Backbone interact. energy: -0.715 local terms energy: -79.317637 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -4.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -128.391422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.391422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.391422 (E_RNA) where: Base-Base interactions energy: -60.567 where: short stacking energy: -60.136 Base-Backbone interact. energy: -0.290 local terms energy: -67.534317 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -9.975 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -8.900 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: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -416.792642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.792642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.792642 (E_RNA) where: Base-Base interactions energy: -281.744 where: short stacking energy: -133.296 Base-Backbone interact. energy: -0.948 local terms energy: -134.100771 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -408.810988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.810988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.810988 (E_RNA) where: Base-Base interactions energy: -274.772 where: short stacking energy: -128.234 Base-Backbone interact. energy: -0.007 local terms energy: -134.031711 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -366.800076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.800076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.800076 (E_RNA) where: Base-Base interactions energy: -243.235 where: short stacking energy: -119.548 Base-Backbone interact. energy: -0.813 local terms energy: -122.752201 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -356.894705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.894705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.894705 (E_RNA) where: Base-Base interactions energy: -234.872 where: short stacking energy: -112.044 Base-Backbone interact. energy: -0.044 local terms energy: -121.978727 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -16.320 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: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -281.251800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.251800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.251800 (E_RNA) where: Base-Base interactions energy: -168.845 where: short stacking energy: -95.155 Base-Backbone interact. energy: -1.414 local terms energy: -110.992932 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -26.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -287.266908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.266908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.266908 (E_RNA) where: Base-Base interactions energy: -186.347 where: short stacking energy: -76.973 Base-Backbone interact. energy: -0.918 local terms energy: -100.001959 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -15.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -247.769779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.769779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.769779 (E_RNA) where: Base-Base interactions energy: -144.398 where: short stacking energy: -80.413 Base-Backbone interact. energy: -0.635 local terms energy: -102.736610 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -17.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -230.132324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.132324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.132324 (E_RNA) where: Base-Base interactions energy: -140.635 where: short stacking energy: -65.252 Base-Backbone interact. energy: -0.360 local terms energy: -89.137082 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -12.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -115.681289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.681289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.681289 (E_RNA) where: Base-Base interactions energy: -44.382 where: short stacking energy: -44.086 Base-Backbone interact. energy: 1.384 local terms energy: -72.682917 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -1.030 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: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -117.301198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.301198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.301198 (E_RNA) where: Base-Base interactions energy: -38.943 where: short stacking energy: -29.159 Base-Backbone interact. energy: -0.110 local terms energy: -78.248738 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -4.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -416.595796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.595796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.595796 (E_RNA) where: Base-Base interactions energy: -275.998 where: short stacking energy: -126.366 Base-Backbone interact. energy: -1.596 local terms energy: -139.001637 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -401.785524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.785524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.785524 (E_RNA) where: Base-Base interactions energy: -281.781 where: short stacking energy: -137.949 Base-Backbone interact. energy: -0.873 local terms energy: -119.131486 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -384.296343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.296343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.296343 (E_RNA) where: Base-Base interactions energy: -255.599 where: short stacking energy: -134.019 Base-Backbone interact. energy: -0.366 local terms energy: -128.331097 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -358.142944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.142944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.142944 (E_RNA) where: Base-Base interactions energy: -238.912 where: short stacking energy: -109.744 Base-Backbone interact. energy: -0.066 local terms energy: -119.165464 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -32.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -300.451310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.451310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.451310 (E_RNA) where: Base-Base interactions energy: -207.386 where: short stacking energy: -107.264 Base-Backbone interact. energy: -0.565 local terms energy: -92.499733 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -23.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -319.417657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.417657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.417657 (E_RNA) where: Base-Base interactions energy: -209.607 where: short stacking energy: -96.099 Base-Backbone interact. energy: -0.152 local terms energy: -109.658331 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -24.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -240.048171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.048171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.048171 (E_RNA) where: Base-Base interactions energy: -147.386 where: short stacking energy: -71.600 Base-Backbone interact. energy: 0.075 local terms energy: -92.736840 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -16.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -234.222594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.222594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.222594 (E_RNA) where: Base-Base interactions energy: -137.087 where: short stacking energy: -63.860 Base-Backbone interact. energy: -0.248 local terms energy: -96.888216 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -14.682 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: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -132.164073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.164073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.164073 (E_RNA) where: Base-Base interactions energy: -69.077 where: short stacking energy: -56.491 Base-Backbone interact. energy: -0.289 local terms energy: -62.798702 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -0.374 tors. eta vs tors. theta energy: -8.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -124.510752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.510752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.510752 (E_RNA) where: Base-Base interactions energy: -56.775 where: short stacking energy: -37.743 Base-Backbone interact. energy: -0.179 local terms energy: -67.556881 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -0.884 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: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -411.233886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.233886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.233886 (E_RNA) where: Base-Base interactions energy: -278.801 where: short stacking energy: -130.370 Base-Backbone interact. energy: -0.160 local terms energy: -132.272864 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -37.602 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: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -396.716109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.716109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.716109 (E_RNA) where: Base-Base interactions energy: -268.302 where: short stacking energy: -113.234 Base-Backbone interact. energy: -0.630 local terms energy: -127.784475 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -34.856 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: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -362.502348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.502348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.502348 (E_RNA) where: Base-Base interactions energy: -232.901 where: short stacking energy: -112.600 Base-Backbone interact. energy: -0.030 local terms energy: -129.571577 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -18.447 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: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -374.239542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.239542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.239542 (E_RNA) where: Base-Base interactions energy: -258.150 where: short stacking energy: -118.269 Base-Backbone interact. energy: -1.352 local terms energy: -114.737872 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -33.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -313.966929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.966929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.966929 (E_RNA) where: Base-Base interactions energy: -206.351 where: short stacking energy: -90.728 Base-Backbone interact. energy: -0.105 local terms energy: -107.511284 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -13.259 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: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -295.317686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.317686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.317686 (E_RNA) where: Base-Base interactions energy: -196.059 where: short stacking energy: -91.126 Base-Backbone interact. energy: -0.113 local terms energy: -99.145622 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -17.862 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: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -240.615603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.615603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.615603 (E_RNA) where: Base-Base interactions energy: -144.468 where: short stacking energy: -68.331 Base-Backbone interact. energy: -0.289 local terms energy: -95.858036 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -18.007 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: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -227.859605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.859605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.859605 (E_RNA) where: Base-Base interactions energy: -143.842 where: short stacking energy: -60.463 Base-Backbone interact. energy: 1.264 local terms energy: -85.281122 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -7.764 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: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -133.559703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.559703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.559703 (E_RNA) where: Base-Base interactions energy: -62.814 where: short stacking energy: -50.377 Base-Backbone interact. energy: -1.364 local terms energy: -69.380974 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -13.057 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -6.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -128.660541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.660541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.660541 (E_RNA) where: Base-Base interactions energy: -45.675 where: short stacking energy: -29.177 Base-Backbone interact. energy: -0.169 local terms energy: -82.817121 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: 2.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -415.608846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.608846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.608846 (E_RNA) where: Base-Base interactions energy: -288.338 where: short stacking energy: -125.485 Base-Backbone interact. energy: -1.275 local terms energy: -125.995765 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -35.347 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: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -385.252912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.252912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.252912 (E_RNA) where: Base-Base interactions energy: -258.244 where: short stacking energy: -120.953 Base-Backbone interact. energy: -0.585 local terms energy: -126.423535 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -30.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -402.735528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.735528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.735528 (E_RNA) where: Base-Base interactions energy: -273.532 where: short stacking energy: -127.226 Base-Backbone interact. energy: -0.026 local terms energy: -129.177119 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -18.224 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: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -366.391964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.391964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.391964 (E_RNA) where: Base-Base interactions energy: -238.884 where: short stacking energy: -112.965 Base-Backbone interact. energy: -0.150 local terms energy: -127.358028 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -339.517905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.517905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.517905 (E_RNA) where: Base-Base interactions energy: -239.947 where: short stacking energy: -103.533 Base-Backbone interact. energy: -0.463 local terms energy: -99.108360 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -23.429 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: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -252.207134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.207134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.207134 (E_RNA) where: Base-Base interactions energy: -159.364 where: short stacking energy: -77.340 Base-Backbone interact. energy: -1.121 local terms energy: -91.722195 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -12.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -273.906370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.906370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.906370 (E_RNA) where: Base-Base interactions energy: -177.891 where: short stacking energy: -94.446 Base-Backbone interact. energy: -0.333 local terms energy: -95.682009 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -20.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -224.156361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.156361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.156361 (E_RNA) where: Base-Base interactions energy: -140.221 where: short stacking energy: -65.424 Base-Backbone interact. energy: -0.513 local terms energy: -83.422645 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -7.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -139.117640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.117640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.117640 (E_RNA) where: Base-Base interactions energy: -62.305 where: short stacking energy: -34.403 Base-Backbone interact. energy: -0.862 local terms energy: -75.950244 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -2.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -130.622459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.622459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.622459 (E_RNA) where: Base-Base interactions energy: -58.895 where: short stacking energy: -46.170 Base-Backbone interact. energy: -0.365 local terms energy: -71.361846 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: 4.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -408.222564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.222564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.222564 (E_RNA) where: Base-Base interactions energy: -282.714 where: short stacking energy: -139.746 Base-Backbone interact. energy: -1.294 local terms energy: -124.214601 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -389.842982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.842982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.842982 (E_RNA) where: Base-Base interactions energy: -265.927 where: short stacking energy: -118.619 Base-Backbone interact. energy: -0.054 local terms energy: -123.862653 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -30.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -385.006662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.006662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.006662 (E_RNA) where: Base-Base interactions energy: -252.290 where: short stacking energy: -125.707 Base-Backbone interact. energy: -1.091 local terms energy: -131.626467 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -38.067 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: 88 Temperature: 1.050000 Total energy: -391.198563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.198563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.198563 (E_RNA) where: Base-Base interactions energy: -261.329 where: short stacking energy: -125.288 Base-Backbone interact. energy: -0.260 local terms energy: -129.610338 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -323.640722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.640722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.640722 (E_RNA) where: Base-Base interactions energy: -220.319 where: short stacking energy: -86.290 Base-Backbone interact. energy: -0.694 local terms energy: -102.628226 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -19.232 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: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -245.983370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.983370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.983370 (E_RNA) where: Base-Base interactions energy: -153.739 where: short stacking energy: -73.680 Base-Backbone interact. energy: -0.452 local terms energy: -91.792729 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -17.151 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: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -237.622641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.622641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.622641 (E_RNA) where: Base-Base interactions energy: -150.412 where: short stacking energy: -74.989 Base-Backbone interact. energy: -0.430 local terms energy: -86.780764 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -14.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -246.662727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.662727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.662727 (E_RNA) where: Base-Base interactions energy: -153.502 where: short stacking energy: -74.526 Base-Backbone interact. energy: -0.121 local terms energy: -93.039506 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -15.479 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: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -120.202139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.202139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.202139 (E_RNA) where: Base-Base interactions energy: -43.247 where: short stacking energy: -42.641 Base-Backbone interact. energy: -0.171 local terms energy: -76.783718 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -2.946 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: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -174.674323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.674323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.674323 (E_RNA) where: Base-Base interactions energy: -106.006 where: short stacking energy: -55.997 Base-Backbone interact. energy: 2.651 local terms energy: -71.320189 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -12.199 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -5.185 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: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -417.637007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.637007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.637007 (E_RNA) where: Base-Base interactions energy: -285.403 where: short stacking energy: -130.467 Base-Backbone interact. energy: -0.625 local terms energy: -131.609194 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -20.403 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: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -380.274237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.274237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.274237 (E_RNA) where: Base-Base interactions energy: -247.072 where: short stacking energy: -128.711 Base-Backbone interact. energy: -0.233 local terms energy: -132.969481 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -379.386635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.386635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.386635 (E_RNA) where: Base-Base interactions energy: -252.364 where: short stacking energy: -124.979 Base-Backbone interact. energy: -0.306 local terms energy: -126.717086 where: bonds (distance) C4'-P energy: -11.509 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -18.691 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: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -334.255328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.255328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.255328 (E_RNA) where: Base-Base interactions energy: -227.653 where: short stacking energy: -94.170 Base-Backbone interact. energy: -0.520 local terms energy: -106.082023 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -23.202 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: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -376.646141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.646141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.646141 (E_RNA) where: Base-Base interactions energy: -253.705 where: short stacking energy: -121.023 Base-Backbone interact. energy: -0.015 local terms energy: -122.926638 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -240.344361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.344361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.344361 (E_RNA) where: Base-Base interactions energy: -136.293 where: short stacking energy: -79.891 Base-Backbone interact. energy: 1.976 local terms energy: -106.027519 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -18.335 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: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -251.482567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.482567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.482567 (E_RNA) where: Base-Base interactions energy: -152.610 where: short stacking energy: -83.369 Base-Backbone interact. energy: -0.114 local terms energy: -98.758153 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -20.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -263.462439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.462439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.462439 (E_RNA) where: Base-Base interactions energy: -166.698 where: short stacking energy: -80.814 Base-Backbone interact. energy: 0.989 local terms energy: -97.753570 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -19.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -173.798104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.798104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.798104 (E_RNA) where: Base-Base interactions energy: -95.524 where: short stacking energy: -67.476 Base-Backbone interact. energy: 0.574 local terms energy: -78.848034 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -9.990 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -12.997 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: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -161.964720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.964720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.964720 (E_RNA) where: Base-Base interactions energy: -94.041 where: short stacking energy: -54.889 Base-Backbone interact. energy: -0.694 local terms energy: -67.229100 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -5.813 tors. eta vs tors. theta energy: -11.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -414.221876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.221876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.221876 (E_RNA) where: Base-Base interactions energy: -285.696 where: short stacking energy: -128.777 Base-Backbone interact. energy: -0.426 local terms energy: -128.099748 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -37.253 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: 90 Temperature: 0.950000 Total energy: -383.124253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.124253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.124253 (E_RNA) where: Base-Base interactions energy: -253.257 where: short stacking energy: -127.729 Base-Backbone interact. energy: -0.328 local terms energy: -129.538788 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -348.556122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.556122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.556122 (E_RNA) where: Base-Base interactions energy: -236.622 where: short stacking energy: -106.017 Base-Backbone interact. energy: -1.584 local terms energy: -110.350297 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -23.902 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: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -370.195036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.195036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.195036 (E_RNA) where: Base-Base interactions energy: -246.701 where: short stacking energy: -131.548 Base-Backbone interact. energy: -0.001 local terms energy: -123.493200 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -378.966682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.966682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.966682 (E_RNA) where: Base-Base interactions energy: -253.647 where: short stacking energy: -124.192 Base-Backbone interact. energy: -0.060 local terms energy: -125.259464 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -263.518199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.518199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.518199 (E_RNA) where: Base-Base interactions energy: -161.622 where: short stacking energy: -96.096 Base-Backbone interact. energy: -0.735 local terms energy: -101.161719 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -21.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -265.859099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.859099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.859099 (E_RNA) where: Base-Base interactions energy: -167.607 where: short stacking energy: -85.726 Base-Backbone interact. energy: -0.332 local terms energy: -97.920225 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -218.761430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.761430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.761430 (E_RNA) where: Base-Base interactions energy: -135.795 where: short stacking energy: -76.867 Base-Backbone interact. energy: -0.270 local terms energy: -82.695914 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -7.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -170.177247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.177247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.177247 (E_RNA) where: Base-Base interactions energy: -87.675 where: short stacking energy: -51.384 Base-Backbone interact. energy: -1.419 local terms energy: -81.083066 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -4.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -124.869054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.869054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.869054 (E_RNA) where: Base-Base interactions energy: -56.887 where: short stacking energy: -51.009 Base-Backbone interact. energy: -0.276 local terms energy: -67.706295 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -1.136 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: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -406.623432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.623432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.623432 (E_RNA) where: Base-Base interactions energy: -281.365 where: short stacking energy: -120.286 Base-Backbone interact. energy: -0.340 local terms energy: -124.918738 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -16.860 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: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -387.265635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.265635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.265635 (E_RNA) where: Base-Base interactions energy: -257.341 where: short stacking energy: -121.118 Base-Backbone interact. energy: -0.341 local terms energy: -129.583672 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -36.299 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: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -345.574660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.574660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.574660 (E_RNA) where: Base-Base interactions energy: -224.157 where: short stacking energy: -96.252 Base-Backbone interact. energy: -0.633 local terms energy: -120.785027 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -388.239934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.239934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.239934 (E_RNA) where: Base-Base interactions energy: -266.125 where: short stacking energy: -127.181 Base-Backbone interact. energy: -0.308 local terms energy: -121.806371 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -32.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -347.795104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.795104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.795104 (E_RNA) where: Base-Base interactions energy: -235.745 where: short stacking energy: -111.769 Base-Backbone interact. energy: -0.048 local terms energy: -112.001416 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -31.761 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: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -254.609535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.609535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.609535 (E_RNA) where: Base-Base interactions energy: -151.243 where: short stacking energy: -77.663 Base-Backbone interact. energy: -0.696 local terms energy: -102.669804 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -18.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -303.268043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.268043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.268043 (E_RNA) where: Base-Base interactions energy: -194.153 where: short stacking energy: -98.883 Base-Backbone interact. energy: -1.509 local terms energy: -107.605904 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -11.995 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: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -228.875302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.875302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.875302 (E_RNA) where: Base-Base interactions energy: -141.349 where: short stacking energy: -75.089 Base-Backbone interact. energy: -0.121 local terms energy: -87.405146 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -8.222 tors. eta vs tors. theta energy: -16.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -187.943430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.943430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.943430 (E_RNA) where: Base-Base interactions energy: -114.896 where: short stacking energy: -56.918 Base-Backbone interact. energy: -0.834 local terms energy: -72.213338 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -0.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -126.464097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.464097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.464097 (E_RNA) where: Base-Base interactions energy: -49.024 where: short stacking energy: -48.499 Base-Backbone interact. energy: -0.270 local terms energy: -77.169542 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -14.771 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: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -418.670594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.670594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.670594 (E_RNA) where: Base-Base interactions energy: -295.251 where: short stacking energy: -140.919 Base-Backbone interact. energy: -0.324 local terms energy: -123.095568 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -396.603398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.603398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.603398 (E_RNA) where: Base-Base interactions energy: -259.187 where: short stacking energy: -127.544 Base-Backbone interact. energy: -0.291 local terms energy: -137.125584 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -383.754151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.754151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.754151 (E_RNA) where: Base-Base interactions energy: -267.839 where: short stacking energy: -123.253 Base-Backbone interact. energy: -0.300 local terms energy: -115.615563 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -34.792 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: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -339.105953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.105953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.105953 (E_RNA) where: Base-Base interactions energy: -232.935 where: short stacking energy: -100.198 Base-Backbone interact. energy: -0.799 local terms energy: -105.371387 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -21.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -349.878114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.878114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.878114 (E_RNA) where: Base-Base interactions energy: -236.788 where: short stacking energy: -110.598 Base-Backbone interact. energy: 0.882 local terms energy: -113.972657 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -34.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -256.466560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.466560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.466560 (E_RNA) where: Base-Base interactions energy: -160.726 where: short stacking energy: -76.690 Base-Backbone interact. energy: -0.600 local terms energy: -95.140680 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -18.679 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: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -307.095068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.095068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.095068 (E_RNA) where: Base-Base interactions energy: -196.313 where: short stacking energy: -98.231 Base-Backbone interact. energy: -0.528 local terms energy: -110.254232 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -28.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -252.109690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.109690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.109690 (E_RNA) where: Base-Base interactions energy: -155.883 where: short stacking energy: -80.102 Base-Backbone interact. energy: -0.006 local terms energy: -96.221465 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -16.490 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: 92 Temperature: 1.300000 Total energy: -129.892893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.892893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.892893 (E_RNA) where: Base-Base interactions energy: -52.006 where: short stacking energy: -45.157 Base-Backbone interact. energy: 0.857 local terms energy: -78.743638 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -0.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -124.660580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.660580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.660580 (E_RNA) where: Base-Base interactions energy: -50.193 where: short stacking energy: -47.514 Base-Backbone interact. energy: -1.737 local terms energy: -72.731201 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -8.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -407.265915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.265915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.265915 (E_RNA) where: Base-Base interactions energy: -278.745 where: short stacking energy: -130.167 Base-Backbone interact. energy: -0.058 local terms energy: -128.462956 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -391.868817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.868817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.868817 (E_RNA) where: Base-Base interactions energy: -272.677 where: short stacking energy: -119.365 Base-Backbone interact. energy: -0.009 local terms energy: -119.183206 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -385.785167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.785167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.785167 (E_RNA) where: Base-Base interactions energy: -255.045 where: short stacking energy: -127.524 Base-Backbone interact. energy: -0.027 local terms energy: -130.713865 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -38.172 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: 93 Temperature: 1.050000 Total energy: -359.174060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.174060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.174060 (E_RNA) where: Base-Base interactions energy: -233.887 where: short stacking energy: -121.667 Base-Backbone interact. energy: -0.069 local terms energy: -125.217756 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -321.759909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.759909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.759909 (E_RNA) where: Base-Base interactions energy: -222.131 where: short stacking energy: -87.811 Base-Backbone interact. energy: -0.098 local terms energy: -99.530863 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -21.664 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: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -322.983672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.983672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.983672 (E_RNA) where: Base-Base interactions energy: -222.134 where: short stacking energy: -106.137 Base-Backbone interact. energy: -1.232 local terms energy: -99.617634 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -240.057834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.057834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.057834 (E_RNA) where: Base-Base interactions energy: -143.302 where: short stacking energy: -75.029 Base-Backbone interact. energy: -1.295 local terms energy: -95.461348 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -19.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -229.371433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.371433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.371433 (E_RNA) where: Base-Base interactions energy: -130.456 where: short stacking energy: -57.471 Base-Backbone interact. energy: -0.643 local terms energy: -98.272264 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -8.886 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: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -144.148588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.148588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.148588 (E_RNA) where: Base-Base interactions energy: -59.398 where: short stacking energy: -57.705 Base-Backbone interact. energy: -0.336 local terms energy: -84.414404 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -5.228 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: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -128.503063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.503063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.503063 (E_RNA) where: Base-Base interactions energy: -66.269 where: short stacking energy: -55.685 Base-Backbone interact. energy: 1.014 local terms energy: -63.248089 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -1.175 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: 0.243 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: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -395.736349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.736349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.736349 (E_RNA) where: Base-Base interactions energy: -267.475 where: short stacking energy: -124.837 Base-Backbone interact. energy: -0.086 local terms energy: -128.175290 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -394.236444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.236444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.236444 (E_RNA) where: Base-Base interactions energy: -272.457 where: short stacking energy: -131.568 Base-Backbone interact. energy: -0.107 local terms energy: -121.671839 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -375.423349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.423349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.423349 (E_RNA) where: Base-Base interactions energy: -249.339 where: short stacking energy: -125.567 Base-Backbone interact. energy: -0.581 local terms energy: -125.503469 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -33.240 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: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -346.476351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.476351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.476351 (E_RNA) where: Base-Base interactions energy: -225.414 where: short stacking energy: -107.303 Base-Backbone interact. energy: -0.690 local terms energy: -120.371852 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -31.669 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: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -327.665035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.665035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.665035 (E_RNA) where: Base-Base interactions energy: -228.996 where: short stacking energy: -92.468 Base-Backbone interact. energy: -0.704 local terms energy: -97.965964 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -20.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -319.278535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.278535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.278535 (E_RNA) where: Base-Base interactions energy: -211.427 where: short stacking energy: -114.964 Base-Backbone interact. energy: -0.045 local terms energy: -107.806949 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -31.297 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: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -252.745684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.745684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.745684 (E_RNA) where: Base-Base interactions energy: -145.751 where: short stacking energy: -79.921 Base-Backbone interact. energy: -0.009 local terms energy: -106.985521 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -25.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -226.321520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.321520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.321520 (E_RNA) where: Base-Base interactions energy: -133.282 where: short stacking energy: -76.976 Base-Backbone interact. energy: -0.169 local terms energy: -92.871423 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -12.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -136.735304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.735304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.735304 (E_RNA) where: Base-Base interactions energy: -59.400 where: short stacking energy: -51.164 Base-Backbone interact. energy: -2.155 local terms energy: -75.180736 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -15.371 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: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -121.132503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.132503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.132503 (E_RNA) where: Base-Base interactions energy: -48.187 where: short stacking energy: -46.719 Base-Backbone interact. energy: 0.573 local terms energy: -73.518701 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -6.305 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: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -408.016585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.016585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.016585 (E_RNA) where: Base-Base interactions energy: -273.581 where: short stacking energy: -128.398 Base-Backbone interact. energy: -0.001 local terms energy: -134.434594 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -36.854 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: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -397.240172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.240172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.240172 (E_RNA) where: Base-Base interactions energy: -264.831 where: short stacking energy: -129.704 Base-Backbone interact. energy: -0.008 local terms energy: -132.400956 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -20.443 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: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -375.409226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.409226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.409226 (E_RNA) where: Base-Base interactions energy: -245.547 where: short stacking energy: -115.166 Base-Backbone interact. energy: -0.828 local terms energy: -129.034291 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -21.182 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: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -325.927142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.927142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.927142 (E_RNA) where: Base-Base interactions energy: -227.731 where: short stacking energy: -88.363 Base-Backbone interact. energy: -0.114 local terms energy: -98.082013 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -6.179 tors. eta vs tors. theta energy: -23.840 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: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -322.207355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.207355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.207355 (E_RNA) where: Base-Base interactions energy: -198.642 where: short stacking energy: -103.042 Base-Backbone interact. energy: -0.005 local terms energy: -123.560435 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -11.927 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: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -293.861981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.861981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.861981 (E_RNA) where: Base-Base interactions energy: -195.719 where: short stacking energy: -93.717 Base-Backbone interact. energy: -1.689 local terms energy: -96.454375 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -26.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -241.147220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.147220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.147220 (E_RNA) where: Base-Base interactions energy: -139.184 where: short stacking energy: -69.639 Base-Backbone interact. energy: -0.331 local terms energy: -101.632377 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -15.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -212.996131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.996131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.996131 (E_RNA) where: Base-Base interactions energy: -125.773 where: short stacking energy: -61.930 Base-Backbone interact. energy: -0.475 local terms energy: -86.748224 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -12.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -130.812200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.812200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.812200 (E_RNA) where: Base-Base interactions energy: -61.381 where: short stacking energy: -60.141 Base-Backbone interact. energy: 1.693 local terms energy: -71.124595 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -7.892 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -8.970 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: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -122.035648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.035648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.035648 (E_RNA) where: Base-Base interactions energy: -49.300 where: short stacking energy: -49.300 Base-Backbone interact. energy: -0.326 local terms energy: -72.409826 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -6.975 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: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -403.960673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.960673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.960673 (E_RNA) where: Base-Base interactions energy: -280.651 where: short stacking energy: -133.044 Base-Backbone interact. energy: -0.047 local terms energy: -123.261709 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -19.105 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: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -408.499735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.499735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.499735 (E_RNA) where: Base-Base interactions energy: -278.308 where: short stacking energy: -124.166 Base-Backbone interact. energy: -1.840 local terms energy: -128.351387 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -337.705769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.705769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.705769 (E_RNA) where: Base-Base interactions energy: -224.461 where: short stacking energy: -95.017 Base-Backbone interact. energy: -1.979 local terms energy: -111.265390 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -22.713 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: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -363.942727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.942727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.942727 (E_RNA) where: Base-Base interactions energy: -241.907 where: short stacking energy: -113.345 Base-Backbone interact. energy: -0.214 local terms energy: -121.821522 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -32.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -330.025293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.025293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.025293 (E_RNA) where: Base-Base interactions energy: -204.087 where: short stacking energy: -106.301 Base-Backbone interact. energy: -0.136 local terms energy: -125.802736 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -29.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -277.280432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.280432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.280432 (E_RNA) where: Base-Base interactions energy: -177.725 where: short stacking energy: -85.080 Base-Backbone interact. energy: 0.063 local terms energy: -99.618519 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -17.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -243.854234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.854234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.854234 (E_RNA) where: Base-Base interactions energy: -153.057 where: short stacking energy: -94.029 Base-Backbone interact. energy: -0.036 local terms energy: -90.761578 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -21.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -230.007510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.007510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.007510 (E_RNA) where: Base-Base interactions energy: -141.229 where: short stacking energy: -68.051 Base-Backbone interact. energy: -0.778 local terms energy: -88.000486 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -15.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -217.131642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.131642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.131642 (E_RNA) where: Base-Base interactions energy: -122.745 where: short stacking energy: -67.449 Base-Backbone interact. energy: -0.508 local terms energy: -93.878608 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -13.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -120.582871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.582871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.582871 (E_RNA) where: Base-Base interactions energy: -48.729 where: short stacking energy: -40.609 Base-Backbone interact. energy: -0.109 local terms energy: -71.745229 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: 1.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -412.625528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.625528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.625528 (E_RNA) where: Base-Base interactions energy: -282.015 where: short stacking energy: -137.940 Base-Backbone interact. energy: -0.059 local terms energy: -130.551299 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -20.020 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: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -354.057217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.057217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.057217 (E_RNA) where: Base-Base interactions energy: -235.161 where: short stacking energy: -109.123 Base-Backbone interact. energy: -0.237 local terms energy: -118.659195 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -28.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -406.409463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.409463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.409463 (E_RNA) where: Base-Base interactions energy: -280.769 where: short stacking energy: -122.862 Base-Backbone interact. energy: -1.303 local terms energy: -124.338439 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -19.397 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: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -370.050731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.050731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.050731 (E_RNA) where: Base-Base interactions energy: -247.935 where: short stacking energy: -118.336 Base-Backbone interact. energy: -0.746 local terms energy: -121.370169 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -346.127487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.127487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.127487 (E_RNA) where: Base-Base interactions energy: -234.512 where: short stacking energy: -110.272 Base-Backbone interact. energy: -0.020 local terms energy: -111.595844 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -32.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -292.212346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.212346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.212346 (E_RNA) where: Base-Base interactions energy: -192.823 where: short stacking energy: -98.437 Base-Backbone interact. energy: -0.742 local terms energy: -98.647445 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -21.546 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: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -233.478588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.478588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.478588 (E_RNA) where: Base-Base interactions energy: -134.284 where: short stacking energy: -61.211 Base-Backbone interact. energy: -0.060 local terms energy: -99.134157 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -14.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -249.366612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.366612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.366612 (E_RNA) where: Base-Base interactions energy: -167.972 where: short stacking energy: -78.565 Base-Backbone interact. energy: 3.996 local terms energy: -85.390429 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -15.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -226.143560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.143560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.143560 (E_RNA) where: Base-Base interactions energy: -139.073 where: short stacking energy: -89.938 Base-Backbone interact. energy: -0.400 local terms energy: -86.671034 where: bonds (distance) C4'-P energy: -11.045 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -14.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -119.617992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.617992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.617992 (E_RNA) where: Base-Base interactions energy: -46.006 where: short stacking energy: -34.169 Base-Backbone interact. energy: 0.605 local terms energy: -74.216979 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: 2.092 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: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -411.740185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.740185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.740185 (E_RNA) where: Base-Base interactions energy: -284.570 where: short stacking energy: -138.975 Base-Backbone interact. energy: -0.321 local terms energy: -126.849099 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -356.677707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.677707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.677707 (E_RNA) where: Base-Base interactions energy: -231.378 where: short stacking energy: -113.481 Base-Backbone interact. energy: -0.077 local terms energy: -125.223470 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -394.555406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.555406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.555406 (E_RNA) where: Base-Base interactions energy: -264.999 where: short stacking energy: -133.144 Base-Backbone interact. energy: -0.912 local terms energy: -128.644887 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -369.070002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.070002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.070002 (E_RNA) where: Base-Base interactions energy: -246.143 where: short stacking energy: -125.762 Base-Backbone interact. energy: -0.911 local terms energy: -122.015840 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -335.324649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.324649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.324649 (E_RNA) where: Base-Base interactions energy: -223.751 where: short stacking energy: -108.407 Base-Backbone interact. energy: 1.376 local terms energy: -112.949573 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -28.627 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: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -298.042734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.042734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.042734 (E_RNA) where: Base-Base interactions energy: -195.459 where: short stacking energy: -101.151 Base-Backbone interact. energy: -0.081 local terms energy: -102.502679 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -25.280 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: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -244.580816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.580816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.580816 (E_RNA) where: Base-Base interactions energy: -146.902 where: short stacking energy: -65.531 Base-Backbone interact. energy: -1.412 local terms energy: -96.266488 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -9.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -239.353678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.353678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.353678 (E_RNA) where: Base-Base interactions energy: -139.817 where: short stacking energy: -76.117 Base-Backbone interact. energy: -0.123 local terms energy: -99.413860 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -21.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -217.718419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.718419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.718419 (E_RNA) where: Base-Base interactions energy: -131.976 where: short stacking energy: -55.550 Base-Backbone interact. energy: -0.113 local terms energy: -85.629498 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -12.031 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: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -121.053113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.053113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.053113 (E_RNA) where: Base-Base interactions energy: -67.745 where: short stacking energy: -45.143 Base-Backbone interact. energy: -0.250 local terms energy: -53.058396 where: bonds (distance) C4'-P energy: -2.734 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -2.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -412.029721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.029721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.029721 (E_RNA) where: Base-Base interactions energy: -284.041 where: short stacking energy: -129.559 Base-Backbone interact. energy: -1.123 local terms energy: -126.866372 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -18.669 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: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -404.717306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.717306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.717306 (E_RNA) where: Base-Base interactions energy: -274.549 where: short stacking energy: -138.686 Base-Backbone interact. energy: -0.013 local terms energy: -130.155877 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -38.471 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: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -350.322962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.322962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.322962 (E_RNA) where: Base-Base interactions energy: -216.511 where: short stacking energy: -99.958 Base-Backbone interact. energy: -0.088 local terms energy: -133.723562 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -379.996284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.996284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.996284 (E_RNA) where: Base-Base interactions energy: -259.765 where: short stacking energy: -125.477 Base-Backbone interact. energy: -0.474 local terms energy: -119.757980 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -306.549822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.549822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.549822 (E_RNA) where: Base-Base interactions energy: -207.828 where: short stacking energy: -104.163 Base-Backbone interact. energy: -0.584 local terms energy: -98.137136 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -25.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -304.967118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.967118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.967118 (E_RNA) where: Base-Base interactions energy: -204.092 where: short stacking energy: -96.949 Base-Backbone interact. energy: -1.431 local terms energy: -99.444468 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -13.473 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: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -247.777403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.777403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.777403 (E_RNA) where: Base-Base interactions energy: -150.315 where: short stacking energy: -78.983 Base-Backbone interact. energy: 0.058 local terms energy: -97.520011 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -21.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -243.504002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.504002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.504002 (E_RNA) where: Base-Base interactions energy: -152.138 where: short stacking energy: -75.140 Base-Backbone interact. energy: -0.556 local terms energy: -90.809980 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -14.990 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: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -208.235633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.235633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.235633 (E_RNA) where: Base-Base interactions energy: -119.290 where: short stacking energy: -63.382 Base-Backbone interact. energy: -0.328 local terms energy: -88.618459 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -10.823 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: 99 Temperature: 1.350000 Total energy: -131.299506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.299506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.299506 (E_RNA) where: Base-Base interactions energy: -57.482 where: short stacking energy: -49.745 Base-Backbone interact. energy: -0.217 local terms energy: -73.600337 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -3.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -414.035518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.035518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.035518 (E_RNA) where: Base-Base interactions energy: -283.712 where: short stacking energy: -133.401 Base-Backbone interact. energy: -0.584 local terms energy: -129.740277 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -21.341 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: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -413.301872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.301872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.301872 (E_RNA) where: Base-Base interactions energy: -284.810 where: short stacking energy: -132.790 Base-Backbone interact. energy: -0.550 local terms energy: -127.941897 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -367.085651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.085651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.085651 (E_RNA) where: Base-Base interactions energy: -249.156 where: short stacking energy: -117.276 Base-Backbone interact. energy: -0.005 local terms energy: -117.924262 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -35.022 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: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -331.638556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.638556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.638556 (E_RNA) where: Base-Base interactions energy: -210.134 where: short stacking energy: -98.838 Base-Backbone interact. energy: -0.468 local terms energy: -121.036027 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -26.205 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: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -324.923646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.923646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.923646 (E_RNA) where: Base-Base interactions energy: -214.830 where: short stacking energy: -97.248 Base-Backbone interact. energy: -0.347 local terms energy: -109.746425 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -27.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -303.670876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.670876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.670876 (E_RNA) where: Base-Base interactions energy: -196.108 where: short stacking energy: -96.559 Base-Backbone interact. energy: -0.311 local terms energy: -107.251458 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -27.846 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: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -262.655132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.655132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.655132 (E_RNA) where: Base-Base interactions energy: -160.291 where: short stacking energy: -76.137 Base-Backbone interact. energy: -0.068 local terms energy: -102.296531 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -21.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -243.721974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.721974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.721974 (E_RNA) where: Base-Base interactions energy: -159.083 where: short stacking energy: -74.243 Base-Backbone interact. energy: -0.288 local terms energy: -84.350647 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -14.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -211.087367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.087367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.087367 (E_RNA) where: Base-Base interactions energy: -124.318 where: short stacking energy: -47.988 Base-Backbone interact. energy: -0.818 local terms energy: -85.952000 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -9.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -134.030537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.030537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.030537 (E_RNA) where: Base-Base interactions energy: -56.442 where: short stacking energy: -51.371 Base-Backbone interact. energy: -0.807 local terms energy: -76.781057 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -11.067 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -8.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -409.143546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.143546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.143546 (E_RNA) where: Base-Base interactions energy: -273.593 where: short stacking energy: -131.690 Base-Backbone interact. energy: -0.489 local terms energy: -135.060860 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -389.734879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.734879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.734879 (E_RNA) where: Base-Base interactions energy: -257.006 where: short stacking energy: -126.776 Base-Backbone interact. energy: -1.910 local terms energy: -130.818858 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -19.464 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: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -397.942478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.942478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.942478 (E_RNA) where: Base-Base interactions energy: -273.081 where: short stacking energy: -133.247 Base-Backbone interact. energy: -1.433 local terms energy: -123.428374 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -354.159396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.159396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.159396 (E_RNA) where: Base-Base interactions energy: -227.074 where: short stacking energy: -113.086 Base-Backbone interact. energy: -0.191 local terms energy: -126.894303 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -338.218201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.218201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.218201 (E_RNA) where: Base-Base interactions energy: -232.073 where: short stacking energy: -97.169 Base-Backbone interact. energy: -1.300 local terms energy: -104.844636 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -26.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -321.388123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.388123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.388123 (E_RNA) where: Base-Base interactions energy: -208.282 where: short stacking energy: -110.114 Base-Backbone interact. energy: -0.007 local terms energy: -113.099184 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -32.188 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: 101 Temperature: 1.200000 Total energy: -261.537905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.537905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.537905 (E_RNA) where: Base-Base interactions energy: -156.214 where: short stacking energy: -95.313 Base-Backbone interact. energy: -0.455 local terms energy: -104.869046 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -21.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -225.821884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.821884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.821884 (E_RNA) where: Base-Base interactions energy: -144.361 where: short stacking energy: -63.084 Base-Backbone interact. energy: -0.593 local terms energy: -80.867526 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -5.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -215.267035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.267035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.267035 (E_RNA) where: Base-Base interactions energy: -130.585 where: short stacking energy: -62.391 Base-Backbone interact. energy: -0.059 local terms energy: -84.622391 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -17.573 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: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -136.953253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.953253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.953253 (E_RNA) where: Base-Base interactions energy: -67.986 where: short stacking energy: -44.261 Base-Backbone interact. energy: 0.042 local terms energy: -69.008881 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -6.978 tors. eta vs tors. theta energy: 0.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -402.291169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.291169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.291169 (E_RNA) where: Base-Base interactions energy: -267.331 where: short stacking energy: -132.309 Base-Backbone interact. energy: -0.553 local terms energy: -134.407080 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -23.031 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: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -382.517971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.517971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.517971 (E_RNA) where: Base-Base interactions energy: -257.570 where: short stacking energy: -123.824 Base-Backbone interact. energy: -0.362 local terms energy: -124.586078 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -18.577 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: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -394.125452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.125452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.125452 (E_RNA) where: Base-Base interactions energy: -264.848 where: short stacking energy: -125.123 Base-Backbone interact. energy: -0.684 local terms energy: -128.593578 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -339.490274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.490274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.490274 (E_RNA) where: Base-Base interactions energy: -226.454 where: short stacking energy: -113.009 Base-Backbone interact. energy: 1.507 local terms energy: -114.543512 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -29.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -328.810284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.810284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.810284 (E_RNA) where: Base-Base interactions energy: -213.914 where: short stacking energy: -111.862 Base-Backbone interact. energy: -0.071 local terms energy: -114.824815 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -20.070 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: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -334.852810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.852810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.852810 (E_RNA) where: Base-Base interactions energy: -230.301 where: short stacking energy: -104.556 Base-Backbone interact. energy: 0.088 local terms energy: -104.639828 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -257.290527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.290527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.290527 (E_RNA) where: Base-Base interactions energy: -172.000 where: short stacking energy: -87.482 Base-Backbone interact. energy: -0.569 local terms energy: -84.721387 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -13.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -277.005832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.005832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.005832 (E_RNA) where: Base-Base interactions energy: -175.356 where: short stacking energy: -74.404 Base-Backbone interact. energy: -0.353 local terms energy: -101.296396 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -242.965260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.965260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.965260 (E_RNA) where: Base-Base interactions energy: -144.599 where: short stacking energy: -87.868 Base-Backbone interact. energy: -0.169 local terms energy: -98.196912 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -23.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -124.389814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.389814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.389814 (E_RNA) where: Base-Base interactions energy: -48.347 where: short stacking energy: -40.179 Base-Backbone interact. energy: 0.472 local terms energy: -76.514846 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -7.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -405.952136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.952136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.952136 (E_RNA) where: Base-Base interactions energy: -277.165 where: short stacking energy: -129.072 Base-Backbone interact. energy: -0.000 local terms energy: -128.786902 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -401.979797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.979797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.979797 (E_RNA) where: Base-Base interactions energy: -287.701 where: short stacking energy: -124.870 Base-Backbone interact. energy: -0.001 local terms energy: -114.277798 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -14.861 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: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -380.992101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.992101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.992101 (E_RNA) where: Base-Base interactions energy: -253.702 where: short stacking energy: -119.838 Base-Backbone interact. energy: -1.128 local terms energy: -126.162581 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -337.414577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.414577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.414577 (E_RNA) where: Base-Base interactions energy: -215.756 where: short stacking energy: -103.095 Base-Backbone interact. energy: -0.175 local terms energy: -121.483248 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -33.070 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: 103 Temperature: 1.100000 Total energy: -341.258914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.258914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.258914 (E_RNA) where: Base-Base interactions energy: -225.182 where: short stacking energy: -115.057 Base-Backbone interact. energy: -0.295 local terms energy: -115.782774 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -317.935075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.935075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.935075 (E_RNA) where: Base-Base interactions energy: -217.858 where: short stacking energy: -100.776 Base-Backbone interact. energy: -0.325 local terms energy: -99.751428 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -27.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -251.009189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.009189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.009189 (E_RNA) where: Base-Base interactions energy: -155.977 where: short stacking energy: -64.893 Base-Backbone interact. energy: -0.113 local terms energy: -94.919579 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -16.539 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: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -223.629308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.629308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.629308 (E_RNA) where: Base-Base interactions energy: -135.079 where: short stacking energy: -57.967 Base-Backbone interact. energy: -0.924 local terms energy: -87.625895 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -13.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -212.519373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.519373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.519373 (E_RNA) where: Base-Base interactions energy: -126.531 where: short stacking energy: -60.823 Base-Backbone interact. energy: -1.148 local terms energy: -84.840317 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -11.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -114.884917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.884917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.884917 (E_RNA) where: Base-Base interactions energy: -44.541 where: short stacking energy: -38.469 Base-Backbone interact. energy: -0.454 local terms energy: -69.889843 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -3.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -408.696687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.696687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.696687 (E_RNA) where: Base-Base interactions energy: -284.270 where: short stacking energy: -130.709 Base-Backbone interact. energy: -0.022 local terms energy: -124.404576 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -33.330 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: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -402.101596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.101596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.101596 (E_RNA) where: Base-Base interactions energy: -270.141 where: short stacking energy: -124.124 Base-Backbone interact. energy: -0.238 local terms energy: -131.722005 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -18.953 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: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -381.936758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.936758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.936758 (E_RNA) where: Base-Base interactions energy: -256.672 where: short stacking energy: -121.374 Base-Backbone interact. energy: -0.710 local terms energy: -124.555447 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -349.616653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.616653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.616653 (E_RNA) where: Base-Base interactions energy: -236.069 where: short stacking energy: -122.882 Base-Backbone interact. energy: -0.015 local terms energy: -113.533234 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -34.679 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: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -318.597157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.597157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.597157 (E_RNA) where: Base-Base interactions energy: -208.178 where: short stacking energy: -97.728 Base-Backbone interact. energy: -0.314 local terms energy: -110.105342 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -27.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -319.164490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.164490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.164490 (E_RNA) where: Base-Base interactions energy: -206.604 where: short stacking energy: -99.575 Base-Backbone interact. energy: 0.016 local terms energy: -112.576710 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -14.997 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: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -236.583278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.583278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.583278 (E_RNA) where: Base-Base interactions energy: -147.641 where: short stacking energy: -72.126 Base-Backbone interact. energy: -0.497 local terms energy: -88.446190 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -15.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -232.480958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.480958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.480958 (E_RNA) where: Base-Base interactions energy: -150.508 where: short stacking energy: -80.688 Base-Backbone interact. energy: -0.553 local terms energy: -81.419640 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -12.897 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: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -126.899458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.899458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.899458 (E_RNA) where: Base-Base interactions energy: -59.320 where: short stacking energy: -55.568 Base-Backbone interact. energy: -1.269 local terms energy: -66.310493 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -5.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -190.739553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.739553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.739553 (E_RNA) where: Base-Base interactions energy: -112.469 where: short stacking energy: -59.643 Base-Backbone interact. energy: -0.858 local terms energy: -77.411872 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -10.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -402.685888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.685888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.685888 (E_RNA) where: Base-Base interactions energy: -272.232 where: short stacking energy: -128.508 Base-Backbone interact. energy: -0.639 local terms energy: -129.815190 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -392.724371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.724371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.724371 (E_RNA) where: Base-Base interactions energy: -254.042 where: short stacking energy: -117.855 Base-Backbone interact. energy: -0.316 local terms energy: -138.365994 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -383.937369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.937369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.937369 (E_RNA) where: Base-Base interactions energy: -261.545 where: short stacking energy: -130.764 Base-Backbone interact. energy: -0.535 local terms energy: -121.857416 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -354.215369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.215369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.215369 (E_RNA) where: Base-Base interactions energy: -240.113 where: short stacking energy: -120.085 Base-Backbone interact. energy: -0.286 local terms energy: -113.816483 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -324.724842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.724842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.724842 (E_RNA) where: Base-Base interactions energy: -218.726 where: short stacking energy: -103.243 Base-Backbone interact. energy: -1.101 local terms energy: -104.897147 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -309.829867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.829867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.829867 (E_RNA) where: Base-Base interactions energy: -200.518 where: short stacking energy: -102.232 Base-Backbone interact. energy: -0.682 local terms energy: -108.630586 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -16.697 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: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -253.826297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.826297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.826297 (E_RNA) where: Base-Base interactions energy: -162.474 where: short stacking energy: -87.009 Base-Backbone interact. energy: -0.461 local terms energy: -90.891372 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -15.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -220.659492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.659492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.659492 (E_RNA) where: Base-Base interactions energy: -140.616 where: short stacking energy: -60.601 Base-Backbone interact. energy: -0.350 local terms energy: -79.693881 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -10.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -130.043685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.043685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.043685 (E_RNA) where: Base-Base interactions energy: -52.475 where: short stacking energy: -49.607 Base-Backbone interact. energy: -0.708 local terms energy: -76.860586 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -4.071 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: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -201.234424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.234424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.234424 (E_RNA) where: Base-Base interactions energy: -123.890 where: short stacking energy: -66.392 Base-Backbone interact. energy: 1.266 local terms energy: -78.610263 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -11.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -397.659393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.659393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.659393 (E_RNA) where: Base-Base interactions energy: -270.656 where: short stacking energy: -130.238 Base-Backbone interact. energy: 1.047 local terms energy: -128.050417 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -401.330576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.330576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.330576 (E_RNA) where: Base-Base interactions energy: -272.402 where: short stacking energy: -117.487 Base-Backbone interact. energy: 0.166 local terms energy: -129.093797 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -31.378 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: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -389.776159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.776159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.776159 (E_RNA) where: Base-Base interactions energy: -263.050 where: short stacking energy: -132.396 Base-Backbone interact. energy: -0.552 local terms energy: -126.174114 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -34.056 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: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -364.047922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.047922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.047922 (E_RNA) where: Base-Base interactions energy: -242.351 where: short stacking energy: -118.635 Base-Backbone interact. energy: -0.044 local terms energy: -121.653199 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -33.694 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: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -309.933302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.933302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.933302 (E_RNA) where: Base-Base interactions energy: -202.395 where: short stacking energy: -82.953 Base-Backbone interact. energy: -0.531 local terms energy: -107.006815 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -23.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -315.477783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.477783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.477783 (E_RNA) where: Base-Base interactions energy: -211.192 where: short stacking energy: -103.743 Base-Backbone interact. energy: -1.148 local terms energy: -103.137565 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -28.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -239.444430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.444430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.444430 (E_RNA) where: Base-Base interactions energy: -143.928 where: short stacking energy: -82.743 Base-Backbone interact. energy: 1.176 local terms energy: -96.692097 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -12.505 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: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -240.341037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.341037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.341037 (E_RNA) where: Base-Base interactions energy: -149.727 where: short stacking energy: -76.388 Base-Backbone interact. energy: -0.076 local terms energy: -90.537925 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -16.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -209.984237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.984237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.984237 (E_RNA) where: Base-Base interactions energy: -134.741 where: short stacking energy: -72.824 Base-Backbone interact. energy: -0.239 local terms energy: -75.003658 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -12.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -122.954174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.954174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.954174 (E_RNA) where: Base-Base interactions energy: -49.424 where: short stacking energy: -45.504 Base-Backbone interact. energy: -3.176 local terms energy: -70.353436 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -5.081 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: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -403.759918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.759918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.759918 (E_RNA) where: Base-Base interactions energy: -279.291 where: short stacking energy: -133.097 Base-Backbone interact. energy: -0.016 local terms energy: -124.453417 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -16.608 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: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -396.938608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.938608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.938608 (E_RNA) where: Base-Base interactions energy: -273.914 where: short stacking energy: -130.791 Base-Backbone interact. energy: 0.590 local terms energy: -123.615207 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -32.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -377.954310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.954310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.954310 (E_RNA) where: Base-Base interactions energy: -251.944 where: short stacking energy: -130.707 Base-Backbone interact. energy: 0.099 local terms energy: -126.109353 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -33.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -333.023600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.023600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.023600 (E_RNA) where: Base-Base interactions energy: -223.549 where: short stacking energy: -94.258 Base-Backbone interact. energy: -0.095 local terms energy: -109.379185 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -25.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -358.848681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.848681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.848681 (E_RNA) where: Base-Base interactions energy: -245.272 where: short stacking energy: -120.271 Base-Backbone interact. energy: -0.092 local terms energy: -113.484015 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -264.429253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.429253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.429253 (E_RNA) where: Base-Base interactions energy: -170.999 where: short stacking energy: -79.193 Base-Backbone interact. energy: -0.119 local terms energy: -93.311587 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -12.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -280.584954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.584954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.584954 (E_RNA) where: Base-Base interactions energy: -170.597 where: short stacking energy: -84.383 Base-Backbone interact. energy: -0.151 local terms energy: -109.837154 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -22.776 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: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -215.173780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.173780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.173780 (E_RNA) where: Base-Base interactions energy: -133.267 where: short stacking energy: -81.423 Base-Backbone interact. energy: 0.049 local terms energy: -81.955742 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -17.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -222.797240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.797240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.797240 (E_RNA) where: Base-Base interactions energy: -138.916 where: short stacking energy: -70.873 Base-Backbone interact. energy: 0.740 local terms energy: -84.621140 where: bonds (distance) C4'-P energy: -10.942 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -11.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -122.201226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.201226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.201226 (E_RNA) where: Base-Base interactions energy: -51.428 where: short stacking energy: -37.167 Base-Backbone interact. energy: 1.022 local terms energy: -71.794978 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: 0.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -407.814162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.814162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.814162 (E_RNA) where: Base-Base interactions energy: -288.345 where: short stacking energy: -127.997 Base-Backbone interact. energy: -0.345 local terms energy: -119.124406 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -31.554 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: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -404.203188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.203188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.203188 (E_RNA) where: Base-Base interactions energy: -276.679 where: short stacking energy: -128.169 Base-Backbone interact. energy: 4.498 local terms energy: -132.021463 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -34.572 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: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -377.145778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.145778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.145778 (E_RNA) where: Base-Base interactions energy: -254.427 where: short stacking energy: -126.804 Base-Backbone interact. energy: -0.833 local terms energy: -121.885852 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -16.607 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: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -349.859047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.859047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.859047 (E_RNA) where: Base-Base interactions energy: -247.487 where: short stacking energy: -100.425 Base-Backbone interact. energy: -0.578 local terms energy: -101.793441 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -21.110 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: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -352.901996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.901996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.901996 (E_RNA) where: Base-Base interactions energy: -233.459 where: short stacking energy: -110.104 Base-Backbone interact. energy: 0.057 local terms energy: -119.500563 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -31.779 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: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -251.902912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.902912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.902912 (E_RNA) where: Base-Base interactions energy: -166.392 where: short stacking energy: -75.224 Base-Backbone interact. energy: -0.464 local terms energy: -85.047036 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -10.501 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: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -284.064948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.064948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.064948 (E_RNA) where: Base-Base interactions energy: -171.774 where: short stacking energy: -91.358 Base-Backbone interact. energy: -1.622 local terms energy: -110.668884 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -17.045 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: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -218.332139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.332139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.332139 (E_RNA) where: Base-Base interactions energy: -132.811 where: short stacking energy: -78.399 Base-Backbone interact. energy: -0.419 local terms energy: -85.101666 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -14.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -231.625060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.625060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.625060 (E_RNA) where: Base-Base interactions energy: -151.538 where: short stacking energy: -82.316 Base-Backbone interact. energy: 3.602 local terms energy: -83.688799 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -18.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -132.098215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.098215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.098215 (E_RNA) where: Base-Base interactions energy: -56.497 where: short stacking energy: -35.943 Base-Backbone interact. energy: -0.229 local terms energy: -75.372094 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -1.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -410.525318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.525318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.525318 (E_RNA) where: Base-Base interactions energy: -272.095 where: short stacking energy: -129.416 Base-Backbone interact. energy: -0.004 local terms energy: -138.426747 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -387.797489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.797489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.797489 (E_RNA) where: Base-Base interactions energy: -264.992 where: short stacking energy: -119.171 Base-Backbone interact. energy: -0.523 local terms energy: -122.281877 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -16.074 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: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -397.315479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.315479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.315479 (E_RNA) where: Base-Base interactions energy: -266.306 where: short stacking energy: -128.835 Base-Backbone interact. energy: -1.097 local terms energy: -129.912672 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -31.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -351.469399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.469399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.469399 (E_RNA) where: Base-Base interactions energy: -239.351 where: short stacking energy: -112.960 Base-Backbone interact. energy: -0.105 local terms energy: -112.012587 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -338.798015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.798015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.798015 (E_RNA) where: Base-Base interactions energy: -242.812 where: short stacking energy: -99.592 Base-Backbone interact. energy: -0.790 local terms energy: -95.196683 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -13.043 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: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -257.810480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.810480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.810480 (E_RNA) where: Base-Base interactions energy: -160.867 where: short stacking energy: -91.622 Base-Backbone interact. energy: -0.175 local terms energy: -96.768604 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -19.961 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: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -262.013547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.013547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.013547 (E_RNA) where: Base-Base interactions energy: -173.868 where: short stacking energy: -93.083 Base-Backbone interact. energy: 0.429 local terms energy: -88.575062 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -15.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -240.840049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.840049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.840049 (E_RNA) where: Base-Base interactions energy: -157.584 where: short stacking energy: -98.819 Base-Backbone interact. energy: -0.094 local terms energy: -83.161765 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -20.416 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: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -200.194379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.194379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.194379 (E_RNA) where: Base-Base interactions energy: -111.556 where: short stacking energy: -61.958 Base-Backbone interact. energy: 0.012 local terms energy: -88.650721 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -11.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -149.047333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.047333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.047333 (E_RNA) where: Base-Base interactions energy: -64.784 where: short stacking energy: -44.826 Base-Backbone interact. energy: -0.068 local terms energy: -84.195743 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -9.320 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: 110 Temperature: 0.900000 Total energy: -395.349607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.349607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.349607 (E_RNA) where: Base-Base interactions energy: -265.072 where: short stacking energy: -126.907 Base-Backbone interact. energy: -1.730 local terms energy: -128.548292 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -403.577566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.577566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.577566 (E_RNA) where: Base-Base interactions energy: -273.467 where: short stacking energy: -120.164 Base-Backbone interact. energy: -0.160 local terms energy: -129.950673 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -359.359286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.359286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.359286 (E_RNA) where: Base-Base interactions energy: -237.695 where: short stacking energy: -119.841 Base-Backbone interact. energy: -0.003 local terms energy: -121.661172 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -29.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -380.919080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.919080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.919080 (E_RNA) where: Base-Base interactions energy: -272.038 where: short stacking energy: -133.729 Base-Backbone interact. energy: -0.165 local terms energy: -108.716445 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -33.103 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: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -342.772334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.772334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.772334 (E_RNA) where: Base-Base interactions energy: -235.324 where: short stacking energy: -92.412 Base-Backbone interact. energy: -1.450 local terms energy: -105.998325 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -268.076171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.076171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.076171 (E_RNA) where: Base-Base interactions energy: -167.732 where: short stacking energy: -83.105 Base-Backbone interact. energy: -0.308 local terms energy: -100.035654 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -19.396 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: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -227.833753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.833753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.833753 (E_RNA) where: Base-Base interactions energy: -143.062 where: short stacking energy: -68.817 Base-Backbone interact. energy: -0.365 local terms energy: -84.406838 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -12.150 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: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -252.339201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.339201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.339201 (E_RNA) where: Base-Base interactions energy: -154.863 where: short stacking energy: -75.096 Base-Backbone interact. energy: -2.246 local terms energy: -95.230529 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -197.247564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.247564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.247564 (E_RNA) where: Base-Base interactions energy: -121.835 where: short stacking energy: -66.180 Base-Backbone interact. energy: 0.262 local terms energy: -75.674488 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -3.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -122.374517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.374517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.374517 (E_RNA) where: Base-Base interactions energy: -43.154 where: short stacking energy: -43.154 Base-Backbone interact. energy: 0.529 local terms energy: -79.749740 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -1.564 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: 111 Temperature: 0.900000 Total energy: -392.334675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.334675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.334675 (E_RNA) where: Base-Base interactions energy: -257.200 where: short stacking energy: -126.687 Base-Backbone interact. energy: -2.388 local terms energy: -132.746347 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -367.175134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.175134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.175134 (E_RNA) where: Base-Base interactions energy: -248.165 where: short stacking energy: -125.037 Base-Backbone interact. energy: -0.122 local terms energy: -118.888401 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -30.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -387.258424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.258424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.258424 (E_RNA) where: Base-Base interactions energy: -260.768 where: short stacking energy: -111.830 Base-Backbone interact. energy: -0.757 local terms energy: -125.733004 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -34.427 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: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -394.167722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.167722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.167722 (E_RNA) where: Base-Base interactions energy: -269.981 where: short stacking energy: -132.140 Base-Backbone interact. energy: -0.103 local terms energy: -124.082920 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -335.330151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.330151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.330151 (E_RNA) where: Base-Base interactions energy: -237.839 where: short stacking energy: -96.158 Base-Backbone interact. energy: -0.036 local terms energy: -97.454550 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -23.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -273.372206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.372206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.372206 (E_RNA) where: Base-Base interactions energy: -168.284 where: short stacking energy: -69.092 Base-Backbone interact. energy: -0.454 local terms energy: -104.633795 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -14.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -230.790628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.790628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.790628 (E_RNA) where: Base-Base interactions energy: -140.062 where: short stacking energy: -65.261 Base-Backbone interact. energy: -0.871 local terms energy: -89.857738 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -10.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -266.040175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.040175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.040175 (E_RNA) where: Base-Base interactions energy: -170.070 where: short stacking energy: -87.828 Base-Backbone interact. energy: -0.919 local terms energy: -95.051349 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -20.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -212.788363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.788363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.788363 (E_RNA) where: Base-Base interactions energy: -137.732 where: short stacking energy: -76.126 Base-Backbone interact. energy: 0.069 local terms energy: -75.124594 where: bonds (distance) C4'-P energy: -10.537 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -11.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -127.483156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.483156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.483156 (E_RNA) where: Base-Base interactions energy: -57.800 where: short stacking energy: -43.240 Base-Backbone interact. energy: 0.084 local terms energy: -69.766947 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -1.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -393.953295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.953295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.953295 (E_RNA) where: Base-Base interactions energy: -267.418 where: short stacking energy: -134.849 Base-Backbone interact. energy: -0.150 local terms energy: -126.384572 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -367.376162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.376162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.376162 (E_RNA) where: Base-Base interactions energy: -250.280 where: short stacking energy: -118.943 Base-Backbone interact. energy: -0.086 local terms energy: -117.010512 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -16.701 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: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -388.856488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.856488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.856488 (E_RNA) where: Base-Base interactions energy: -262.185 where: short stacking energy: -120.060 Base-Backbone interact. energy: -0.822 local terms energy: -125.849985 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -389.001537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.001537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.001537 (E_RNA) where: Base-Base interactions energy: -258.942 where: short stacking energy: -123.677 Base-Backbone interact. energy: -0.285 local terms energy: -129.773960 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -315.753401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.753401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.753401 (E_RNA) where: Base-Base interactions energy: -223.387 where: short stacking energy: -100.921 Base-Backbone interact. energy: -0.115 local terms energy: -92.251756 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -24.099 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: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -253.255274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.255274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.255274 (E_RNA) where: Base-Base interactions energy: -160.847 where: short stacking energy: -81.947 Base-Backbone interact. energy: -0.412 local terms energy: -91.996788 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -20.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -266.975461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.975461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.975461 (E_RNA) where: Base-Base interactions energy: -174.765 where: short stacking energy: -75.562 Base-Backbone interact. energy: -0.710 local terms energy: -91.500859 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -15.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -241.587663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.587663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.587663 (E_RNA) where: Base-Base interactions energy: -146.593 where: short stacking energy: -71.013 Base-Backbone interact. energy: -0.350 local terms energy: -94.644576 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -16.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -203.466358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.466358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.466358 (E_RNA) where: Base-Base interactions energy: -123.260 where: short stacking energy: -67.138 Base-Backbone interact. energy: -0.155 local terms energy: -80.050944 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -8.131 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: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -122.571887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.571887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.571887 (E_RNA) where: Base-Base interactions energy: -51.805 where: short stacking energy: -46.180 Base-Backbone interact. energy: -0.297 local terms energy: -70.469857 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: 0.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -394.674218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.674218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.674218 (E_RNA) where: Base-Base interactions energy: -271.530 where: short stacking energy: -132.409 Base-Backbone interact. energy: -1.293 local terms energy: -121.851181 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -409.523116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.523116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.523116 (E_RNA) where: Base-Base interactions energy: -283.118 where: short stacking energy: -130.737 Base-Backbone interact. energy: -0.126 local terms energy: -126.278469 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -359.282659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.282659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.282659 (E_RNA) where: Base-Base interactions energy: -248.458 where: short stacking energy: -112.412 Base-Backbone interact. energy: 0.668 local terms energy: -111.493284 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -29.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -390.557648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.557648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.557648 (E_RNA) where: Base-Base interactions energy: -268.013 where: short stacking energy: -121.198 Base-Backbone interact. energy: -0.003 local terms energy: -122.541405 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -328.271910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.271910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.271910 (E_RNA) where: Base-Base interactions energy: -230.740 where: short stacking energy: -85.939 Base-Backbone interact. energy: 0.769 local terms energy: -98.300947 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -18.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -278.806770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.806770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.806770 (E_RNA) where: Base-Base interactions energy: -180.258 where: short stacking energy: -96.940 Base-Backbone interact. energy: -0.209 local terms energy: -98.339545 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -27.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -214.175593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.175593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.175593 (E_RNA) where: Base-Base interactions energy: -122.240 where: short stacking energy: -66.710 Base-Backbone interact. energy: -0.112 local terms energy: -91.822896 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -12.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -231.867623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.867623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.867623 (E_RNA) where: Base-Base interactions energy: -133.999 where: short stacking energy: -69.076 Base-Backbone interact. energy: -0.022 local terms energy: -97.846682 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -17.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -199.941258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.941258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.941258 (E_RNA) where: Base-Base interactions energy: -106.231 where: short stacking energy: -55.571 Base-Backbone interact. energy: -0.886 local terms energy: -92.823748 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -5.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -127.127552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.127552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.127552 (E_RNA) where: Base-Base interactions energy: -48.647 where: short stacking energy: -46.512 Base-Backbone interact. energy: -0.243 local terms energy: -78.237970 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -4.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -399.745845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.745845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.745845 (E_RNA) where: Base-Base interactions energy: -270.204 where: short stacking energy: -131.523 Base-Backbone interact. energy: -0.049 local terms energy: -129.493407 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -399.451657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.451657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.451657 (E_RNA) where: Base-Base interactions energy: -277.017 where: short stacking energy: -133.875 Base-Backbone interact. energy: -1.494 local terms energy: -120.940777 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -408.193060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.193060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.193060 (E_RNA) where: Base-Base interactions energy: -284.017 where: short stacking energy: -136.474 Base-Backbone interact. energy: -0.064 local terms energy: -124.112021 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -36.437 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: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -357.728843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.728843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.728843 (E_RNA) where: Base-Base interactions energy: -241.851 where: short stacking energy: -110.494 Base-Backbone interact. energy: 0.875 local terms energy: -116.753023 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -30.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -319.875335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.875335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.875335 (E_RNA) where: Base-Base interactions energy: -210.662 where: short stacking energy: -89.061 Base-Backbone interact. energy: -0.301 local terms energy: -108.912690 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -17.385 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: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -312.571565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.571565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.571565 (E_RNA) where: Base-Base interactions energy: -199.195 where: short stacking energy: -107.640 Base-Backbone interact. energy: -0.066 local terms energy: -113.310626 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -29.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -237.344324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.344324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.344324 (E_RNA) where: Base-Base interactions energy: -150.043 where: short stacking energy: -86.426 Base-Backbone interact. energy: -0.208 local terms energy: -87.093991 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -16.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -221.577092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.577092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.577092 (E_RNA) where: Base-Base interactions energy: -138.991 where: short stacking energy: -76.274 Base-Backbone interact. energy: 0.487 local terms energy: -83.073641 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -18.357 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: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -218.338146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.338146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.338146 (E_RNA) where: Base-Base interactions energy: -141.584 where: short stacking energy: -61.575 Base-Backbone interact. energy: 1.139 local terms energy: -77.893718 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -13.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -124.001717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.001717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.001717 (E_RNA) where: Base-Base interactions energy: -45.036 where: short stacking energy: -43.452 Base-Backbone interact. energy: -1.107 local terms energy: -77.858351 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: 1.964 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: 115 Temperature: 0.900000 Total energy: -402.471588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.471588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.471588 (E_RNA) where: Base-Base interactions energy: -268.132 where: short stacking energy: -132.654 Base-Backbone interact. energy: -0.191 local terms energy: -134.147983 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -404.525527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.525527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.525527 (E_RNA) where: Base-Base interactions energy: -275.564 where: short stacking energy: -122.135 Base-Backbone interact. energy: -0.054 local terms energy: -128.907100 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -33.669 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: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -417.023008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.023008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.023008 (E_RNA) where: Base-Base interactions energy: -285.194 where: short stacking energy: -128.932 Base-Backbone interact. energy: -1.283 local terms energy: -130.545954 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -344.708649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.708649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.708649 (E_RNA) where: Base-Base interactions energy: -228.512 where: short stacking energy: -109.712 Base-Backbone interact. energy: -0.214 local terms energy: -115.982976 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -28.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -326.416589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.416589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.416589 (E_RNA) where: Base-Base interactions energy: -226.540 where: short stacking energy: -109.551 Base-Backbone interact. energy: -0.156 local terms energy: -99.720791 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -29.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -316.689969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.689969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.689969 (E_RNA) where: Base-Base interactions energy: -219.548 where: short stacking energy: -92.924 Base-Backbone interact. energy: -0.797 local terms energy: -96.344985 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -12.816 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -26.467 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: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -247.608576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.608576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.608576 (E_RNA) where: Base-Base interactions energy: -156.753 where: short stacking energy: -81.278 Base-Backbone interact. energy: 0.363 local terms energy: -91.218415 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -17.269 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: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -239.276379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.276379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.276379 (E_RNA) where: Base-Base interactions energy: -136.509 where: short stacking energy: -60.625 Base-Backbone interact. energy: -0.564 local terms energy: -102.203079 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -14.273 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: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -227.013933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.013933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.013933 (E_RNA) where: Base-Base interactions energy: -137.075 where: short stacking energy: -68.741 Base-Backbone interact. energy: 0.720 local terms energy: -90.658763 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -13.854 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: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -213.094208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.094208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.094208 (E_RNA) where: Base-Base interactions energy: -122.079 where: short stacking energy: -74.215 Base-Backbone interact. energy: -0.624 local terms energy: -90.391986 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -15.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -408.870678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.870678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.870678 (E_RNA) where: Base-Base interactions energy: -278.511 where: short stacking energy: -131.194 Base-Backbone interact. energy: -0.543 local terms energy: -129.816343 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -32.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -377.235696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.235696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.235696 (E_RNA) where: Base-Base interactions energy: -257.327 where: short stacking energy: -132.049 Base-Backbone interact. energy: -0.190 local terms energy: -119.719347 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -357.362515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.362515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.362515 (E_RNA) where: Base-Base interactions energy: -232.981 where: short stacking energy: -105.488 Base-Backbone interact. energy: -0.182 local terms energy: -124.200171 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -11.607 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: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -399.113733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.113733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.113733 (E_RNA) where: Base-Base interactions energy: -267.958 where: short stacking energy: -134.038 Base-Backbone interact. energy: -1.028 local terms energy: -130.127268 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -329.595041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.595041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.595041 (E_RNA) where: Base-Base interactions energy: -216.649 where: short stacking energy: -110.547 Base-Backbone interact. energy: -0.746 local terms energy: -112.200427 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -26.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -315.550648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.550648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.550648 (E_RNA) where: Base-Base interactions energy: -202.807 where: short stacking energy: -98.358 Base-Backbone interact. energy: -3.121 local terms energy: -109.622236 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -27.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -245.121090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.121090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.121090 (E_RNA) where: Base-Base interactions energy: -154.039 where: short stacking energy: -67.334 Base-Backbone interact. energy: -1.959 local terms energy: -89.123734 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -9.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -244.730740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.730740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.730740 (E_RNA) where: Base-Base interactions energy: -159.061 where: short stacking energy: -88.089 Base-Backbone interact. energy: -0.087 local terms energy: -85.582917 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -20.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -231.700844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.700844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.700844 (E_RNA) where: Base-Base interactions energy: -137.559 where: short stacking energy: -53.665 Base-Backbone interact. energy: -0.243 local terms energy: -93.898781 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -15.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -214.828135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.828135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.828135 (E_RNA) where: Base-Base interactions energy: -144.385 where: short stacking energy: -72.654 Base-Backbone interact. energy: 1.022 local terms energy: -71.465732 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -11.164 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -12.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -406.294613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.294613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.294613 (E_RNA) where: Base-Base interactions energy: -277.549 where: short stacking energy: -127.140 Base-Backbone interact. energy: -0.491 local terms energy: -128.254624 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -18.200 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: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -371.544586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.544586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.544586 (E_RNA) where: Base-Base interactions energy: -247.459 where: short stacking energy: -123.243 Base-Backbone interact. energy: -1.035 local terms energy: -123.050205 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -30.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -359.769654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.769654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.769654 (E_RNA) where: Base-Base interactions energy: -237.331 where: short stacking energy: -108.203 Base-Backbone interact. energy: -1.183 local terms energy: -121.256076 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -30.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -383.239327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.239327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.239327 (E_RNA) where: Base-Base interactions energy: -258.930 where: short stacking energy: -123.405 Base-Backbone interact. energy: -1.348 local terms energy: -122.961043 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -327.129865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.129865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.129865 (E_RNA) where: Base-Base interactions energy: -213.752 where: short stacking energy: -98.383 Base-Backbone interact. energy: -0.115 local terms energy: -113.262541 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -25.399 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: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -328.125042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.125042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.125042 (E_RNA) where: Base-Base interactions energy: -212.774 where: short stacking energy: -92.617 Base-Backbone interact. energy: -0.978 local terms energy: -114.372386 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -29.763 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: 117 Temperature: 1.200000 Total energy: -234.586390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.586390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.586390 (E_RNA) where: Base-Base interactions energy: -153.070 where: short stacking energy: -69.469 Base-Backbone interact. energy: -1.178 local terms energy: -80.338261 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -6.085 tors. eta vs tors. theta energy: -6.717 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: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -236.646091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.646091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.646091 (E_RNA) where: Base-Base interactions energy: -148.907 where: short stacking energy: -68.858 Base-Backbone interact. energy: -0.427 local terms energy: -87.311886 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -9.310 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: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -206.559007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.559007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.559007 (E_RNA) where: Base-Base interactions energy: -121.614 where: short stacking energy: -67.682 Base-Backbone interact. energy: 0.679 local terms energy: -85.624648 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -10.682 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: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -212.204865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.204865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.204865 (E_RNA) where: Base-Base interactions energy: -128.504 where: short stacking energy: -70.454 Base-Backbone interact. energy: -0.243 local terms energy: -83.457847 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -13.740 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: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -411.768536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.768536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.768536 (E_RNA) where: Base-Base interactions energy: -276.661 where: short stacking energy: -121.734 Base-Backbone interact. energy: -0.762 local terms energy: -134.344983 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -375.788056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.788056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.788056 (E_RNA) where: Base-Base interactions energy: -250.995 where: short stacking energy: -119.139 Base-Backbone interact. energy: -0.982 local terms energy: -123.811088 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -396.282746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.282746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.282746 (E_RNA) where: Base-Base interactions energy: -279.725 where: short stacking energy: -120.192 Base-Backbone interact. energy: -0.716 local terms energy: -115.841300 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -28.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -372.591967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.591967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.591967 (E_RNA) where: Base-Base interactions energy: -247.873 where: short stacking energy: -114.669 Base-Backbone interact. energy: -0.519 local terms energy: -124.200112 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -341.864499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.864499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.864499 (E_RNA) where: Base-Base interactions energy: -232.609 where: short stacking energy: -108.757 Base-Backbone interact. energy: -1.317 local terms energy: -107.939174 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -29.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -320.080544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.080544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.080544 (E_RNA) where: Base-Base interactions energy: -211.743 where: short stacking energy: -97.278 Base-Backbone interact. energy: -0.667 local terms energy: -107.670465 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -14.631 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: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -267.785404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.785404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.785404 (E_RNA) where: Base-Base interactions energy: -173.625 where: short stacking energy: -75.392 Base-Backbone interact. energy: -0.752 local terms energy: -93.408397 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -14.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -244.019288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.019288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.019288 (E_RNA) where: Base-Base interactions energy: -167.668 where: short stacking energy: -77.573 Base-Backbone interact. energy: 0.634 local terms energy: -76.985363 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -13.438 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: 118 Temperature: 1.300000 Total energy: -209.715039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.715039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.715039 (E_RNA) where: Base-Base interactions energy: -135.270 where: short stacking energy: -64.411 Base-Backbone interact. energy: 3.271 local terms energy: -77.716064 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -7.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -182.542194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.542194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.542194 (E_RNA) where: Base-Base interactions energy: -113.400 where: short stacking energy: -40.889 Base-Backbone interact. energy: -0.098 local terms energy: -69.044476 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: 2.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -416.512789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.512789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.512789 (E_RNA) where: Base-Base interactions energy: -277.926 where: short stacking energy: -122.908 Base-Backbone interact. energy: -0.578 local terms energy: -138.008833 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -41.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -395.878640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.878640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.878640 (E_RNA) where: Base-Base interactions energy: -264.562 where: short stacking energy: -132.081 Base-Backbone interact. energy: -0.479 local terms energy: -130.837691 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -34.320 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: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -364.695529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.695529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.695529 (E_RNA) where: Base-Base interactions energy: -241.671 where: short stacking energy: -111.989 Base-Backbone interact. energy: -0.107 local terms energy: -122.917960 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -30.644 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: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -371.974286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.974286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.974286 (E_RNA) where: Base-Base interactions energy: -234.730 where: short stacking energy: -116.744 Base-Backbone interact. energy: -0.421 local terms energy: -136.824134 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -333.385994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.385994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.385994 (E_RNA) where: Base-Base interactions energy: -223.054 where: short stacking energy: -109.188 Base-Backbone interact. energy: -0.164 local terms energy: -110.168384 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -29.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -327.424788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.424788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.424788 (E_RNA) where: Base-Base interactions energy: -211.928 where: short stacking energy: -110.721 Base-Backbone interact. energy: -0.848 local terms energy: -114.649474 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -245.635221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.635221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.635221 (E_RNA) where: Base-Base interactions energy: -148.807 where: short stacking energy: -82.330 Base-Backbone interact. energy: -0.092 local terms energy: -96.735812 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -20.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -234.882656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.882656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.882656 (E_RNA) where: Base-Base interactions energy: -144.140 where: short stacking energy: -79.711 Base-Backbone interact. energy: 0.579 local terms energy: -91.322265 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -18.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -210.684082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.684082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.684082 (E_RNA) where: Base-Base interactions energy: -131.352 where: short stacking energy: -69.485 Base-Backbone interact. energy: -1.277 local terms energy: -78.055554 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -15.833 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: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -118.032313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.032313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.032313 (E_RNA) where: Base-Base interactions energy: -48.236 where: short stacking energy: -48.236 Base-Backbone interact. energy: -0.194 local terms energy: -69.602436 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -3.609 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: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -409.478806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.478806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.478806 (E_RNA) where: Base-Base interactions energy: -276.439 where: short stacking energy: -125.345 Base-Backbone interact. energy: -0.003 local terms energy: -133.036680 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -36.850 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: 120 Temperature: 0.950000 Total energy: -406.139000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.139000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.139000 (E_RNA) where: Base-Base interactions energy: -282.153 where: short stacking energy: -130.168 Base-Backbone interact. energy: -0.087 local terms energy: -123.898213 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -371.248209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.248209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.248209 (E_RNA) where: Base-Base interactions energy: -247.475 where: short stacking energy: -123.936 Base-Backbone interact. energy: -0.089 local terms energy: -123.684578 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -365.026560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.026560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.026560 (E_RNA) where: Base-Base interactions energy: -247.515 where: short stacking energy: -122.978 Base-Backbone interact. energy: -0.283 local terms energy: -117.229473 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -29.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -335.608620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.608620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.608620 (E_RNA) where: Base-Base interactions energy: -220.784 where: short stacking energy: -100.877 Base-Backbone interact. energy: -0.435 local terms energy: -114.388974 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -15.132 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: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -328.417371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.417371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.417371 (E_RNA) where: Base-Base interactions energy: -218.755 where: short stacking energy: -113.212 Base-Backbone interact. energy: 2.180 local terms energy: -111.842409 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -32.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -239.353327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.353327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.353327 (E_RNA) where: Base-Base interactions energy: -150.243 where: short stacking energy: -79.364 Base-Backbone interact. energy: -0.135 local terms energy: -88.975848 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -16.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -236.521470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.521470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.521470 (E_RNA) where: Base-Base interactions energy: -148.037 where: short stacking energy: -73.764 Base-Backbone interact. energy: -0.134 local terms energy: -88.350425 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -12.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -229.961357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.961357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.961357 (E_RNA) where: Base-Base interactions energy: -132.624 where: short stacking energy: -66.904 Base-Backbone interact. energy: 0.108 local terms energy: -97.444726 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -19.543 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: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -110.833326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.833326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.833326 (E_RNA) where: Base-Base interactions energy: -48.205 where: short stacking energy: -40.652 Base-Backbone interact. energy: -0.151 local terms energy: -62.477161 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -6.428 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: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -410.784920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.784920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.784920 (E_RNA) where: Base-Base interactions energy: -279.429 where: short stacking energy: -132.177 Base-Backbone interact. energy: -0.002 local terms energy: -131.354815 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -39.577 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: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -404.826113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.826113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.826113 (E_RNA) where: Base-Base interactions energy: -274.706 where: short stacking energy: -121.430 Base-Backbone interact. energy: -0.127 local terms energy: -129.992681 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -364.874099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.874099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.874099 (E_RNA) where: Base-Base interactions energy: -240.445 where: short stacking energy: -116.677 Base-Backbone interact. energy: -0.292 local terms energy: -124.137292 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -33.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -337.528362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.528362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.528362 (E_RNA) where: Base-Base interactions energy: -216.481 where: short stacking energy: -97.179 Base-Backbone interact. energy: -0.412 local terms energy: -120.635309 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -30.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -353.390051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.390051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.390051 (E_RNA) where: Base-Base interactions energy: -230.885 where: short stacking energy: -118.968 Base-Backbone interact. energy: -0.953 local terms energy: -121.552098 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -32.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -294.617372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.617372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.617372 (E_RNA) where: Base-Base interactions energy: -186.971 where: short stacking energy: -86.027 Base-Backbone interact. energy: 0.411 local terms energy: -108.056903 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -243.375566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.375566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.375566 (E_RNA) where: Base-Base interactions energy: -157.035 where: short stacking energy: -90.992 Base-Backbone interact. energy: -0.028 local terms energy: -86.312003 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -5.950 tors. eta vs tors. theta energy: -19.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -227.294118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.294118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.294118 (E_RNA) where: Base-Base interactions energy: -130.037 where: short stacking energy: -77.696 Base-Backbone interact. energy: -0.170 local terms energy: -97.086712 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -19.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -192.706966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.706966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.706966 (E_RNA) where: Base-Base interactions energy: -97.481 where: short stacking energy: -45.479 Base-Backbone interact. energy: 1.351 local terms energy: -96.577102 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -11.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -121.410328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.410328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.410328 (E_RNA) where: Base-Base interactions energy: -49.187 where: short stacking energy: -41.028 Base-Backbone interact. energy: 1.213 local terms energy: -73.436726 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: 3.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -401.603372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.603372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.603372 (E_RNA) where: Base-Base interactions energy: -266.540 where: short stacking energy: -129.836 Base-Backbone interact. energy: -1.110 local terms energy: -133.953127 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -36.766 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: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -408.169932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.169932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.169932 (E_RNA) where: Base-Base interactions energy: -272.053 where: short stacking energy: -135.356 Base-Backbone interact. energy: -0.054 local terms energy: -136.063733 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -354.862631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.862631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.862631 (E_RNA) where: Base-Base interactions energy: -238.299 where: short stacking energy: -113.871 Base-Backbone interact. energy: -0.675 local terms energy: -115.888190 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -27.713 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: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -324.198098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.198098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.198098 (E_RNA) where: Base-Base interactions energy: -206.677 where: short stacking energy: -99.857 Base-Backbone interact. energy: -2.237 local terms energy: -115.283612 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -19.319 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: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -318.633420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.633420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.633420 (E_RNA) where: Base-Base interactions energy: -218.282 where: short stacking energy: -93.785 Base-Backbone interact. energy: -0.626 local terms energy: -99.725795 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -22.148 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: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -360.861799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.861799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.861799 (E_RNA) where: Base-Base interactions energy: -244.586 where: short stacking energy: -124.709 Base-Backbone interact. energy: -0.700 local terms energy: -115.575511 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -238.256711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.256711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.256711 (E_RNA) where: Base-Base interactions energy: -145.988 where: short stacking energy: -70.879 Base-Backbone interact. energy: -0.278 local terms energy: -91.991073 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -13.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -245.901964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.901964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.901964 (E_RNA) where: Base-Base interactions energy: -152.302 where: short stacking energy: -86.048 Base-Backbone interact. energy: -0.128 local terms energy: -93.472345 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -21.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -213.248296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.248296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.248296 (E_RNA) where: Base-Base interactions energy: -121.284 where: short stacking energy: -68.263 Base-Backbone interact. energy: -0.051 local terms energy: -91.913200 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -16.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -120.570967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.570967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.570967 (E_RNA) where: Base-Base interactions energy: -53.650 where: short stacking energy: -45.707 Base-Backbone interact. energy: -0.449 local terms energy: -66.472158 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -8.365 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -3.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -404.402394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.402394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.402394 (E_RNA) where: Base-Base interactions energy: -273.483 where: short stacking energy: -129.699 Base-Backbone interact. energy: -1.924 local terms energy: -128.995968 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -35.716 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: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -414.970940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.970940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.970940 (E_RNA) where: Base-Base interactions energy: -281.842 where: short stacking energy: -133.364 Base-Backbone interact. energy: -0.165 local terms energy: -132.963962 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -40.327 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: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -359.968493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.968493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.968493 (E_RNA) where: Base-Base interactions energy: -243.394 where: short stacking energy: -121.967 Base-Backbone interact. energy: 0.131 local terms energy: -116.705181 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -32.795 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: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -328.160725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.160725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.160725 (E_RNA) where: Base-Base interactions energy: -222.522 where: short stacking energy: -106.592 Base-Backbone interact. energy: 0.601 local terms energy: -106.239460 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -26.749 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: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -317.032752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.032752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.032752 (E_RNA) where: Base-Base interactions energy: -205.070 where: short stacking energy: -100.771 Base-Backbone interact. energy: -0.468 local terms energy: -111.494392 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -24.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -341.292858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.292858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.292858 (E_RNA) where: Base-Base interactions energy: -228.592 where: short stacking energy: -112.123 Base-Backbone interact. energy: -0.691 local terms energy: -112.009500 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -28.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -238.974902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.974902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.974902 (E_RNA) where: Base-Base interactions energy: -148.976 where: short stacking energy: -66.419 Base-Backbone interact. energy: -0.953 local terms energy: -89.046210 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -11.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -220.772209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.772209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.772209 (E_RNA) where: Base-Base interactions energy: -139.610 where: short stacking energy: -71.034 Base-Backbone interact. energy: -0.335 local terms energy: -80.827202 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -11.373 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: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -210.345355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.345355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.345355 (E_RNA) where: Base-Base interactions energy: -116.270 where: short stacking energy: -64.076 Base-Backbone interact. energy: 0.137 local terms energy: -94.212997 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -11.149 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: 123 Temperature: 1.350000 Total energy: -118.005828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.005828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.005828 (E_RNA) where: Base-Base interactions energy: -42.380 where: short stacking energy: -36.344 Base-Backbone interact. energy: -0.568 local terms energy: -75.057805 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -11.231 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -0.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -411.161700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.161700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.161700 (E_RNA) where: Base-Base interactions energy: -280.075 where: short stacking energy: -120.222 Base-Backbone interact. energy: -0.168 local terms energy: -130.917950 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -32.470 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: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -396.936292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.936292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.936292 (E_RNA) where: Base-Base interactions energy: -279.993 where: short stacking energy: -125.157 Base-Backbone interact. energy: -1.374 local terms energy: -115.569264 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -32.893 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: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -367.143485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.143485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.143485 (E_RNA) where: Base-Base interactions energy: -245.667 where: short stacking energy: -116.517 Base-Backbone interact. energy: -0.833 local terms energy: -120.642742 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -30.453 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: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -321.806854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.806854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.806854 (E_RNA) where: Base-Base interactions energy: -211.662 where: short stacking energy: -110.848 Base-Backbone interact. energy: -0.381 local terms energy: -109.764209 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -352.199888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.199888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.199888 (E_RNA) where: Base-Base interactions energy: -230.899 where: short stacking energy: -119.500 Base-Backbone interact. energy: -0.133 local terms energy: -121.167335 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -30.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -315.393214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.393214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.393214 (E_RNA) where: Base-Base interactions energy: -210.080 where: short stacking energy: -106.810 Base-Backbone interact. energy: -0.166 local terms energy: -105.147028 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -19.466 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: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -265.661555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.661555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.661555 (E_RNA) where: Base-Base interactions energy: -169.816 where: short stacking energy: -89.901 Base-Backbone interact. energy: -0.451 local terms energy: -95.393858 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -220.907315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.907315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.907315 (E_RNA) where: Base-Base interactions energy: -123.652 where: short stacking energy: -77.289 Base-Backbone interact. energy: -0.010 local terms energy: -97.245695 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -18.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -228.556707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.556707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.556707 (E_RNA) where: Base-Base interactions energy: -139.620 where: short stacking energy: -58.400 Base-Backbone interact. energy: -0.684 local terms energy: -88.253140 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -8.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -112.221930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.221930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.221930 (E_RNA) where: Base-Base interactions energy: -45.177 where: short stacking energy: -45.769 Base-Backbone interact. energy: 0.077 local terms energy: -67.121646 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: 0.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -406.734799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.734799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.734799 (E_RNA) where: Base-Base interactions energy: -278.148 where: short stacking energy: -126.868 Base-Backbone interact. energy: -0.035 local terms energy: -128.551510 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -33.724 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: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -396.234981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.234981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.234981 (E_RNA) where: Base-Base interactions energy: -266.482 where: short stacking energy: -125.463 Base-Backbone interact. energy: -0.110 local terms energy: -129.642926 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -365.395970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.395970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.395970 (E_RNA) where: Base-Base interactions energy: -244.522 where: short stacking energy: -112.673 Base-Backbone interact. energy: 0.212 local terms energy: -121.086109 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -30.359 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: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -369.549916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.549916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.549916 (E_RNA) where: Base-Base interactions energy: -255.414 where: short stacking energy: -122.243 Base-Backbone interact. energy: -0.158 local terms energy: -113.978402 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -32.949 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: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -317.103069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.103069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.103069 (E_RNA) where: Base-Base interactions energy: -214.608 where: short stacking energy: -97.379 Base-Backbone interact. energy: 0.472 local terms energy: -102.966897 where: bonds (distance) C4'-P energy: -12.209 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -23.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -263.815029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.815029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.815029 (E_RNA) where: Base-Base interactions energy: -162.999 where: short stacking energy: -81.984 Base-Backbone interact. energy: -0.224 local terms energy: -100.592350 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -21.654 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: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -281.965348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.965348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.965348 (E_RNA) where: Base-Base interactions energy: -177.529 where: short stacking energy: -88.147 Base-Backbone interact. energy: -0.145 local terms energy: -104.291925 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -23.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -228.754031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.754031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.754031 (E_RNA) where: Base-Base interactions energy: -140.833 where: short stacking energy: -63.506 Base-Backbone interact. energy: 2.235 local terms energy: -90.156935 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -14.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -210.690098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.690098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.690098 (E_RNA) where: Base-Base interactions energy: -122.352 where: short stacking energy: -66.749 Base-Backbone interact. energy: -0.578 local terms energy: -87.760369 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -10.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -117.617900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.617900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.617900 (E_RNA) where: Base-Base interactions energy: -51.977 where: short stacking energy: -40.212 Base-Backbone interact. energy: 1.479 local terms energy: -67.120364 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: 5.034 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: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -408.303276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.303276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.303276 (E_RNA) where: Base-Base interactions energy: -277.441 where: short stacking energy: -133.613 Base-Backbone interact. energy: -1.520 local terms energy: -129.342022 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -35.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -407.483249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.483249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.483249 (E_RNA) where: Base-Base interactions energy: -271.210 where: short stacking energy: -128.869 Base-Backbone interact. energy: -0.874 local terms energy: -135.399934 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -20.635 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: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -371.774167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.774167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.774167 (E_RNA) where: Base-Base interactions energy: -247.510 where: short stacking energy: -113.806 Base-Backbone interact. energy: -0.680 local terms energy: -123.583550 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -16.162 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: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -352.136508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.136508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.136508 (E_RNA) where: Base-Base interactions energy: -245.681 where: short stacking energy: -116.694 Base-Backbone interact. energy: 0.414 local terms energy: -106.868987 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -29.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -320.234503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.234503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.234503 (E_RNA) where: Base-Base interactions energy: -213.906 where: short stacking energy: -100.337 Base-Backbone interact. energy: -0.905 local terms energy: -105.423734 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -28.098 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: 126 Temperature: 1.150000 Total energy: -257.636747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.636747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.636747 (E_RNA) where: Base-Base interactions energy: -159.613 where: short stacking energy: -87.660 Base-Backbone interact. energy: -0.623 local terms energy: -97.400794 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -16.293 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: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -284.589890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.589890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.589890 (E_RNA) where: Base-Base interactions energy: -192.705 where: short stacking energy: -101.738 Base-Backbone interact. energy: -0.274 local terms energy: -91.610941 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -19.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -240.647621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.647621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.647621 (E_RNA) where: Base-Base interactions energy: -141.050 where: short stacking energy: -80.011 Base-Backbone interact. energy: -0.064 local terms energy: -99.533776 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -16.234 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: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -222.853698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.853698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.853698 (E_RNA) where: Base-Base interactions energy: -122.869 where: short stacking energy: -56.267 Base-Backbone interact. energy: -0.087 local terms energy: -99.897737 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -11.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -120.163391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.163391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.163391 (E_RNA) where: Base-Base interactions energy: -50.992 where: short stacking energy: -50.992 Base-Backbone interact. energy: -0.034 local terms energy: -69.138072 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: 1.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -398.581137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.581137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.581137 (E_RNA) where: Base-Base interactions energy: -280.122 where: short stacking energy: -121.778 Base-Backbone interact. energy: -0.589 local terms energy: -117.870489 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -32.392 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: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -408.108766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.108766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.108766 (E_RNA) where: Base-Base interactions energy: -273.469 where: short stacking energy: -120.344 Base-Backbone interact. energy: -0.350 local terms energy: -134.289491 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -22.989 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: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -367.142493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.142493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.142493 (E_RNA) where: Base-Base interactions energy: -253.616 where: short stacking energy: -124.422 Base-Backbone interact. energy: -1.149 local terms energy: -112.377352 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -32.662 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: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -334.787510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.787510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.787510 (E_RNA) where: Base-Base interactions energy: -222.036 where: short stacking energy: -100.411 Base-Backbone interact. energy: -0.178 local terms energy: -112.573191 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -25.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -352.789008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.789008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.789008 (E_RNA) where: Base-Base interactions energy: -238.670 where: short stacking energy: -113.515 Base-Backbone interact. energy: -0.086 local terms energy: -114.033045 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -28.694 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: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -325.196718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.196718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.196718 (E_RNA) where: Base-Base interactions energy: -214.118 where: short stacking energy: -105.484 Base-Backbone interact. energy: -0.549 local terms energy: -110.530381 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -24.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -248.463705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.463705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.463705 (E_RNA) where: Base-Base interactions energy: -157.538 where: short stacking energy: -93.419 Base-Backbone interact. energy: -0.539 local terms energy: -90.386365 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -8.047 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: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -242.602450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.602450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.602450 (E_RNA) where: Base-Base interactions energy: -142.701 where: short stacking energy: -80.188 Base-Backbone interact. energy: -0.715 local terms energy: -99.186630 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -17.712 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: 127 Temperature: 1.300000 Total energy: -214.466572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.466572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.466572 (E_RNA) where: Base-Base interactions energy: -137.950 where: short stacking energy: -70.300 Base-Backbone interact. energy: -1.284 local terms energy: -75.232894 where: bonds (distance) C4'-P energy: -11.865 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -10.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -136.543694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.543694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.543694 (E_RNA) where: Base-Base interactions energy: -62.225 where: short stacking energy: -61.441 Base-Backbone interact. energy: -0.739 local terms energy: -73.579674 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -3.074 tors. eta vs tors. theta energy: -6.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -412.160923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.160923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.160923 (E_RNA) where: Base-Base interactions energy: -283.584 where: short stacking energy: -130.549 Base-Backbone interact. energy: -0.753 local terms energy: -127.824090 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -402.116165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.116165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.116165 (E_RNA) where: Base-Base interactions energy: -277.071 where: short stacking energy: -131.225 Base-Backbone interact. energy: -0.188 local terms energy: -124.857730 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -20.292 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: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -387.286356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.286356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.286356 (E_RNA) where: Base-Base interactions energy: -259.354 where: short stacking energy: -128.694 Base-Backbone interact. energy: -0.153 local terms energy: -127.779327 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -328.710570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.710570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.710570 (E_RNA) where: Base-Base interactions energy: -206.193 where: short stacking energy: -98.995 Base-Backbone interact. energy: -0.251 local terms energy: -122.266464 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -21.001 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: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -350.103476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.103476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.103476 (E_RNA) where: Base-Base interactions energy: -240.446 where: short stacking energy: -110.461 Base-Backbone interact. energy: 0.414 local terms energy: -110.071752 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -29.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -315.042918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.042918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.042918 (E_RNA) where: Base-Base interactions energy: -217.278 where: short stacking energy: -85.795 Base-Backbone interact. energy: -0.926 local terms energy: -96.838644 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -19.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -252.901803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.901803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.901803 (E_RNA) where: Base-Base interactions energy: -157.865 where: short stacking energy: -78.062 Base-Backbone interact. energy: -0.829 local terms energy: -94.207921 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -16.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -235.953017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.953017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.953017 (E_RNA) where: Base-Base interactions energy: -156.079 where: short stacking energy: -85.173 Base-Backbone interact. energy: -0.804 local terms energy: -79.070333 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -9.200 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: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -223.163339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.163339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.163339 (E_RNA) where: Base-Base interactions energy: -139.455 where: short stacking energy: -68.562 Base-Backbone interact. energy: -0.551 local terms energy: -83.157472 where: bonds (distance) C4'-P energy: -9.783 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -16.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -122.643573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.643573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.643573 (E_RNA) where: Base-Base interactions energy: -54.891 where: short stacking energy: -39.442 Base-Backbone interact. energy: -1.759 local terms energy: -65.993607 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: 4.500 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: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -410.251655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.251655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.251655 (E_RNA) where: Base-Base interactions energy: -286.110 where: short stacking energy: -129.334 Base-Backbone interact. energy: -0.000 local terms energy: -124.141512 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -384.102699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.102699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.102699 (E_RNA) where: Base-Base interactions energy: -257.471 where: short stacking energy: -130.107 Base-Backbone interact. energy: -0.576 local terms energy: -126.055274 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -36.264 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: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -380.314545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.314545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.314545 (E_RNA) where: Base-Base interactions energy: -259.413 where: short stacking energy: -128.761 Base-Backbone interact. energy: -0.353 local terms energy: -120.548447 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -351.228389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.228389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.228389 (E_RNA) where: Base-Base interactions energy: -234.092 where: short stacking energy: -108.484 Base-Backbone interact. energy: -0.290 local terms energy: -116.846065 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -20.333 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: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -334.401709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.401709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.401709 (E_RNA) where: Base-Base interactions energy: -218.282 where: short stacking energy: -99.141 Base-Backbone interact. energy: -0.544 local terms energy: -115.574859 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -30.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -255.754480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.754480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.754480 (E_RNA) where: Base-Base interactions energy: -153.627 where: short stacking energy: -81.625 Base-Backbone interact. energy: -0.179 local terms energy: -101.947770 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -18.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -310.161614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.161614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.161614 (E_RNA) where: Base-Base interactions energy: -200.926 where: short stacking energy: -98.030 Base-Backbone interact. energy: -0.098 local terms energy: -109.137845 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -26.070 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: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -241.158371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.158371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.158371 (E_RNA) where: Base-Base interactions energy: -150.188 where: short stacking energy: -68.918 Base-Backbone interact. energy: -1.163 local terms energy: -89.807108 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -6.584 tors. eta vs tors. theta energy: -15.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -219.716119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.716119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.716119 (E_RNA) where: Base-Base interactions energy: -144.568 where: short stacking energy: -73.781 Base-Backbone interact. energy: -0.471 local terms energy: -74.676683 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -7.672 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: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -146.302682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.302682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.302682 (E_RNA) where: Base-Base interactions energy: -61.562 where: short stacking energy: -50.513 Base-Backbone interact. energy: -0.261 local terms energy: -84.479980 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -4.355 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: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -422.212521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.212521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.212521 (E_RNA) where: Base-Base interactions energy: -290.588 where: short stacking energy: -136.374 Base-Backbone interact. energy: -0.803 local terms energy: -130.820889 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -19.388 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: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -394.391624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.391624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.391624 (E_RNA) where: Base-Base interactions energy: -261.334 where: short stacking energy: -128.733 Base-Backbone interact. energy: -0.905 local terms energy: -132.152877 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -20.528 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: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -389.268770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.268770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.268770 (E_RNA) where: Base-Base interactions energy: -272.217 where: short stacking energy: -117.593 Base-Backbone interact. energy: -0.286 local terms energy: -116.765841 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -31.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -338.564522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.564522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.564522 (E_RNA) where: Base-Base interactions energy: -230.828 where: short stacking energy: -108.193 Base-Backbone interact. energy: -0.414 local terms energy: -107.322048 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -30.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -337.407419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.407419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.407419 (E_RNA) where: Base-Base interactions energy: -227.222 where: short stacking energy: -107.821 Base-Backbone interact. energy: -0.032 local terms energy: -110.153946 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -12.700 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: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -265.469039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.469039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.469039 (E_RNA) where: Base-Base interactions energy: -167.537 where: short stacking energy: -100.389 Base-Backbone interact. energy: -0.200 local terms energy: -97.732072 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -315.348300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.348300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.348300 (E_RNA) where: Base-Base interactions energy: -214.287 where: short stacking energy: -107.078 Base-Backbone interact. energy: -0.310 local terms energy: -100.750957 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -26.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -235.120953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.120953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.120953 (E_RNA) where: Base-Base interactions energy: -146.060 where: short stacking energy: -72.221 Base-Backbone interact. energy: -0.081 local terms energy: -88.980219 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -10.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -206.484909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.484909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.484909 (E_RNA) where: Base-Base interactions energy: -136.372 where: short stacking energy: -55.261 Base-Backbone interact. energy: -0.512 local terms energy: -69.601082 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -6.354 tors. eta vs tors. theta energy: -9.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -132.945019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.945019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.945019 (E_RNA) where: Base-Base interactions energy: -59.983 where: short stacking energy: -49.598 Base-Backbone interact. energy: -0.598 local terms energy: -72.364622 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: 2.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -409.185865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.185865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.185865 (E_RNA) where: Base-Base interactions energy: -282.176 where: short stacking energy: -124.855 Base-Backbone interact. energy: -0.754 local terms energy: -126.256034 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -401.922271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.922271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.922271 (E_RNA) where: Base-Base interactions energy: -280.815 where: short stacking energy: -126.842 Base-Backbone interact. energy: -0.014 local terms energy: -121.092708 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -35.832 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: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -371.055501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.055501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.055501 (E_RNA) where: Base-Base interactions energy: -239.612 where: short stacking energy: -118.462 Base-Backbone interact. energy: -0.011 local terms energy: -131.432151 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -334.120998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.120998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.120998 (E_RNA) where: Base-Base interactions energy: -218.204 where: short stacking energy: -99.477 Base-Backbone interact. energy: -0.672 local terms energy: -115.245826 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -28.447 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: 131 Temperature: 1.100000 Total energy: -339.220830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.220830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.220830 (E_RNA) where: Base-Base interactions energy: -231.200 where: short stacking energy: -109.209 Base-Backbone interact. energy: -0.260 local terms energy: -107.760518 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -32.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -273.657067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.657067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.657067 (E_RNA) where: Base-Base interactions energy: -179.141 where: short stacking energy: -95.127 Base-Backbone interact. energy: -0.811 local terms energy: -93.705410 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -22.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -234.223243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.223243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.223243 (E_RNA) where: Base-Base interactions energy: -145.820 where: short stacking energy: -79.649 Base-Backbone interact. energy: -1.423 local terms energy: -86.979948 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -13.080 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: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -249.291267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.291267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.291267 (E_RNA) where: Base-Base interactions energy: -157.984 where: short stacking energy: -79.972 Base-Backbone interact. energy: -0.158 local terms energy: -91.148574 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -21.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -269.594278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.594278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.594278 (E_RNA) where: Base-Base interactions energy: -181.477 where: short stacking energy: -77.207 Base-Backbone interact. energy: -0.373 local terms energy: -87.745117 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -17.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -116.843922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.843922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.843922 (E_RNA) where: Base-Base interactions energy: -49.005 where: short stacking energy: -41.552 Base-Backbone interact. energy: 3.620 local terms energy: -71.459048 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -4.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -417.123293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.123293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.123293 (E_RNA) where: Base-Base interactions energy: -284.278 where: short stacking energy: -139.462 Base-Backbone interact. energy: 0.136 local terms energy: -132.981422 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -35.628 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: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -396.573738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.573738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.573738 (E_RNA) where: Base-Base interactions energy: -275.417 where: short stacking energy: -116.979 Base-Backbone interact. energy: -0.008 local terms energy: -121.148750 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -383.485484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.485484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.485484 (E_RNA) where: Base-Base interactions energy: -249.875 where: short stacking energy: -129.363 Base-Backbone interact. energy: -0.249 local terms energy: -133.361243 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -19.059 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: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -324.125069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.125069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.125069 (E_RNA) where: Base-Base interactions energy: -210.364 where: short stacking energy: -95.688 Base-Backbone interact. energy: -1.051 local terms energy: -112.709556 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -25.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -338.248152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.248152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.248152 (E_RNA) where: Base-Base interactions energy: -223.033 where: short stacking energy: -104.673 Base-Backbone interact. energy: -0.561 local terms energy: -114.654298 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -22.606 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: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -288.881605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.881605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.881605 (E_RNA) where: Base-Base interactions energy: -195.497 where: short stacking energy: -95.588 Base-Backbone interact. energy: -0.756 local terms energy: -92.627869 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -13.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -227.299898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.299898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.299898 (E_RNA) where: Base-Base interactions energy: -138.100 where: short stacking energy: -67.337 Base-Backbone interact. energy: -0.017 local terms energy: -89.183553 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -10.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -233.538218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.538218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.538218 (E_RNA) where: Base-Base interactions energy: -139.489 where: short stacking energy: -66.143 Base-Backbone interact. energy: -0.939 local terms energy: -93.110340 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -5.963 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: 132 Temperature: 1.300000 Total energy: -254.080858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.080858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.080858 (E_RNA) where: Base-Base interactions energy: -167.650 where: short stacking energy: -82.417 Base-Backbone interact. energy: 0.557 local terms energy: -86.987590 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -13.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -124.024889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.024889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.024889 (E_RNA) where: Base-Base interactions energy: -55.902 where: short stacking energy: -42.152 Base-Backbone interact. energy: -0.034 local terms energy: -68.088683 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -2.563 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: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -419.336998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.336998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.336998 (E_RNA) where: Base-Base interactions energy: -290.620 where: short stacking energy: -128.870 Base-Backbone interact. energy: -0.270 local terms energy: -128.446595 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -400.584887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.584887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.584887 (E_RNA) where: Base-Base interactions energy: -272.974 where: short stacking energy: -132.488 Base-Backbone interact. energy: -0.682 local terms energy: -126.929736 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -36.325 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: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -378.652800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.652800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.652800 (E_RNA) where: Base-Base interactions energy: -252.853 where: short stacking energy: -131.191 Base-Backbone interact. energy: -1.575 local terms energy: -124.224494 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -20.994 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: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -341.756964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.756964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.756964 (E_RNA) where: Base-Base interactions energy: -228.821 where: short stacking energy: -108.569 Base-Backbone interact. energy: -0.163 local terms energy: -112.773557 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -28.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -317.195142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.195142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.195142 (E_RNA) where: Base-Base interactions energy: -216.652 where: short stacking energy: -98.484 Base-Backbone interact. energy: -0.195 local terms energy: -100.348220 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -15.429 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: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -260.716598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.716598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.716598 (E_RNA) where: Base-Base interactions energy: -161.227 where: short stacking energy: -75.468 Base-Backbone interact. energy: -1.369 local terms energy: -98.121343 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -17.165 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: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -281.731627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.731627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.731627 (E_RNA) where: Base-Base interactions energy: -176.400 where: short stacking energy: -87.499 Base-Backbone interact. energy: -1.090 local terms energy: -104.241486 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -21.557 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: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -297.682672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.682672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.682672 (E_RNA) where: Base-Base interactions energy: -200.967 where: short stacking energy: -99.305 Base-Backbone interact. energy: -0.557 local terms energy: -96.159346 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -6.891 tors. eta vs tors. theta energy: -23.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -208.964839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.964839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.964839 (E_RNA) where: Base-Base interactions energy: -125.779 where: short stacking energy: -58.860 Base-Backbone interact. energy: -0.784 local terms energy: -82.402006 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -5.568 tors. eta vs tors. theta energy: -12.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -132.331962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.331962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.331962 (E_RNA) where: Base-Base interactions energy: -61.668 where: short stacking energy: -52.001 Base-Backbone interact. energy: -0.477 local terms energy: -70.186690 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -11.975 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -3.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -423.036791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.036791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.036791 (E_RNA) where: Base-Base interactions energy: -293.897 where: short stacking energy: -129.244 Base-Backbone interact. energy: -0.002 local terms energy: -129.137972 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -405.776833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.776833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.776833 (E_RNA) where: Base-Base interactions energy: -277.773 where: short stacking energy: -142.100 Base-Backbone interact. energy: -0.397 local terms energy: -127.607325 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -34.318 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: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -386.983688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.983688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.983688 (E_RNA) where: Base-Base interactions energy: -253.685 where: short stacking energy: -127.536 Base-Backbone interact. energy: -0.543 local terms energy: -132.755746 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -21.160 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: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -356.905407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.905407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.905407 (E_RNA) where: Base-Base interactions energy: -232.183 where: short stacking energy: -116.146 Base-Backbone interact. energy: -0.634 local terms energy: -124.089060 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -32.930 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: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -308.669600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.669600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.669600 (E_RNA) where: Base-Base interactions energy: -205.993 where: short stacking energy: -98.324 Base-Backbone interact. energy: -0.376 local terms energy: -102.300464 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -20.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -282.324747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.324747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.324747 (E_RNA) where: Base-Base interactions energy: -187.226 where: short stacking energy: -91.360 Base-Backbone interact. energy: 0.086 local terms energy: -95.185509 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -14.853 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: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -293.759615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.759615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.759615 (E_RNA) where: Base-Base interactions energy: -196.474 where: short stacking energy: -80.196 Base-Backbone interact. energy: -3.021 local terms energy: -94.263859 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -14.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -260.636164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.636164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.636164 (E_RNA) where: Base-Base interactions energy: -163.786 where: short stacking energy: -83.199 Base-Backbone interact. energy: -0.562 local terms energy: -96.288144 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -18.494 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: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -221.623240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.623240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.623240 (E_RNA) where: Base-Base interactions energy: -134.827 where: short stacking energy: -76.337 Base-Backbone interact. energy: -0.163 local terms energy: -86.633501 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -15.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -115.984036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.984036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.984036 (E_RNA) where: Base-Base interactions energy: -54.362 where: short stacking energy: -51.145 Base-Backbone interact. energy: 1.073 local terms energy: -62.694790 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -7.152 tors. eta vs tors. theta energy: -1.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -414.593183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.593183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.593183 (E_RNA) where: Base-Base interactions energy: -287.217 where: short stacking energy: -137.488 Base-Backbone interact. energy: -0.032 local terms energy: -127.343835 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -400.235212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.235212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.235212 (E_RNA) where: Base-Base interactions energy: -271.348 where: short stacking energy: -127.053 Base-Backbone interact. energy: -0.060 local terms energy: -128.827089 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -384.833604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.833604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.833604 (E_RNA) where: Base-Base interactions energy: -266.292 where: short stacking energy: -135.118 Base-Backbone interact. energy: -1.235 local terms energy: -117.307166 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -35.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -376.552443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.552443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.552443 (E_RNA) where: Base-Base interactions energy: -251.069 where: short stacking energy: -128.311 Base-Backbone interact. energy: -0.137 local terms energy: -125.345837 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -34.287 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: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -296.384733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.384733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.384733 (E_RNA) where: Base-Base interactions energy: -190.391 where: short stacking energy: -81.286 Base-Backbone interact. energy: 0.269 local terms energy: -106.263342 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -20.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -302.368736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.368736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.368736 (E_RNA) where: Base-Base interactions energy: -201.839 where: short stacking energy: -92.409 Base-Backbone interact. energy: 1.747 local terms energy: -102.276833 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -21.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -224.385822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.385822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.385822 (E_RNA) where: Base-Base interactions energy: -131.742 where: short stacking energy: -65.032 Base-Backbone interact. energy: -0.654 local terms energy: -91.990035 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -10.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -242.159833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.159833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.159833 (E_RNA) where: Base-Base interactions energy: -151.761 where: short stacking energy: -63.526 Base-Backbone interact. energy: -0.212 local terms energy: -90.187394 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -14.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -241.958821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.958821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.958821 (E_RNA) where: Base-Base interactions energy: -151.950 where: short stacking energy: -75.557 Base-Backbone interact. energy: -1.497 local terms energy: -88.511075 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -17.516 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: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -142.328491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.328491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.328491 (E_RNA) where: Base-Base interactions energy: -74.229 where: short stacking energy: -59.215 Base-Backbone interact. energy: 1.231 local terms energy: -69.330610 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -7.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -421.258840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.258840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.258840 (E_RNA) where: Base-Base interactions energy: -287.960 where: short stacking energy: -138.976 Base-Backbone interact. energy: -0.023 local terms energy: -133.275944 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -38.461 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: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -406.402368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.402368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.402368 (E_RNA) where: Base-Base interactions energy: -274.836 where: short stacking energy: -119.941 Base-Backbone interact. energy: -0.159 local terms energy: -131.407806 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -363.811880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.811880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.811880 (E_RNA) where: Base-Base interactions energy: -238.370 where: short stacking energy: -117.647 Base-Backbone interact. energy: -0.405 local terms energy: -125.036978 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -340.796720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.796720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.796720 (E_RNA) where: Base-Base interactions energy: -219.916 where: short stacking energy: -98.462 Base-Backbone interact. energy: -0.027 local terms energy: -120.853770 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -15.976 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: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -307.744889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.744889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.744889 (E_RNA) where: Base-Base interactions energy: -197.022 where: short stacking energy: -101.342 Base-Backbone interact. energy: -0.100 local terms energy: -110.622807 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -20.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -302.511856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.511856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.511856 (E_RNA) where: Base-Base interactions energy: -205.687 where: short stacking energy: -99.589 Base-Backbone interact. energy: -0.264 local terms energy: -96.561415 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -20.438 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: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -242.290299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.290299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.290299 (E_RNA) where: Base-Base interactions energy: -148.546 where: short stacking energy: -70.136 Base-Backbone interact. energy: -0.993 local terms energy: -92.751153 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -8.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -239.400863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.400863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.400863 (E_RNA) where: Base-Base interactions energy: -148.176 where: short stacking energy: -83.026 Base-Backbone interact. energy: -0.661 local terms energy: -90.563790 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -10.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -198.925822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.925822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.925822 (E_RNA) where: Base-Base interactions energy: -112.465 where: short stacking energy: -62.983 Base-Backbone interact. energy: -0.384 local terms energy: -86.076287 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -13.532 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: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -133.251800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.251800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.251800 (E_RNA) where: Base-Base interactions energy: -56.813 where: short stacking energy: -53.029 Base-Backbone interact. energy: -0.213 local terms energy: -76.225586 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -0.609 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: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -416.600711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.600711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.600711 (E_RNA) where: Base-Base interactions energy: -293.518 where: short stacking energy: -133.020 Base-Backbone interact. energy: -0.019 local terms energy: -123.063196 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -16.877 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: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -403.712949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.712949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.712949 (E_RNA) where: Base-Base interactions energy: -270.285 where: short stacking energy: -126.884 Base-Backbone interact. energy: -0.046 local terms energy: -133.381300 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -40.178 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: 137 Temperature: 1.000000 Total energy: -370.557202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.557202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.557202 (E_RNA) where: Base-Base interactions energy: -241.886 where: short stacking energy: -112.716 Base-Backbone interact. energy: -0.593 local terms energy: -128.077861 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -377.284772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.284772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.284772 (E_RNA) where: Base-Base interactions energy: -253.237 where: short stacking energy: -125.140 Base-Backbone interact. energy: -0.371 local terms energy: -123.676818 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -288.891130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.891130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.891130 (E_RNA) where: Base-Base interactions energy: -188.093 where: short stacking energy: -91.627 Base-Backbone interact. energy: -0.271 local terms energy: -100.526764 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -20.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -294.993518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.993518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.993518 (E_RNA) where: Base-Base interactions energy: -187.812 where: short stacking energy: -96.983 Base-Backbone interact. energy: -0.352 local terms energy: -106.829718 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -24.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -257.278915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.278915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.278915 (E_RNA) where: Base-Base interactions energy: -159.594 where: short stacking energy: -86.131 Base-Backbone interact. energy: -0.273 local terms energy: -97.412086 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -16.008 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: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -214.856274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.856274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.856274 (E_RNA) where: Base-Base interactions energy: -133.614 where: short stacking energy: -73.167 Base-Backbone interact. energy: 1.719 local terms energy: -82.960554 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -14.996 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: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -207.569386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.569386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.569386 (E_RNA) where: Base-Base interactions energy: -123.223 where: short stacking energy: -54.655 Base-Backbone interact. energy: -0.344 local terms energy: -84.002039 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -7.620 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: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -114.443964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.443964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.443964 (E_RNA) where: Base-Base interactions energy: -51.686 where: short stacking energy: -46.110 Base-Backbone interact. energy: 1.824 local terms energy: -64.581688 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -2.528 tors. eta vs tors. theta energy: -0.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -412.367808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.367808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.367808 (E_RNA) where: Base-Base interactions energy: -276.593 where: short stacking energy: -123.980 Base-Backbone interact. energy: -0.419 local terms energy: -135.355055 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -37.944 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: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -406.245485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.245485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.245485 (E_RNA) where: Base-Base interactions energy: -277.186 where: short stacking energy: -126.459 Base-Backbone interact. energy: -0.728 local terms energy: -128.330974 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -387.130822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.130822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.130822 (E_RNA) where: Base-Base interactions energy: -265.722 where: short stacking energy: -141.673 Base-Backbone interact. energy: -0.397 local terms energy: -121.011756 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -38.157 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: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -353.584972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.584972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.584972 (E_RNA) where: Base-Base interactions energy: -227.307 where: short stacking energy: -104.282 Base-Backbone interact. energy: -2.437 local terms energy: -123.841087 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -33.700 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: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -307.560111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.560111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.560111 (E_RNA) where: Base-Base interactions energy: -199.594 where: short stacking energy: -92.260 Base-Backbone interact. energy: -0.121 local terms energy: -107.844436 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -21.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -300.448098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.448098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.448098 (E_RNA) where: Base-Base interactions energy: -188.595 where: short stacking energy: -87.987 Base-Backbone interact. energy: -0.793 local terms energy: -111.060114 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -22.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -250.544747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.544747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.544747 (E_RNA) where: Base-Base interactions energy: -157.142 where: short stacking energy: -88.280 Base-Backbone interact. energy: 2.006 local terms energy: -95.408455 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -19.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -230.948617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.948617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.948617 (E_RNA) where: Base-Base interactions energy: -141.902 where: short stacking energy: -76.939 Base-Backbone interact. energy: -1.252 local terms energy: -87.794977 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -19.575 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: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -212.044853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.044853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.044853 (E_RNA) where: Base-Base interactions energy: -112.868 where: short stacking energy: -60.581 Base-Backbone interact. energy: -0.513 local terms energy: -98.664192 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -8.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -114.590406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.590406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.590406 (E_RNA) where: Base-Base interactions energy: -52.534 where: short stacking energy: -49.999 Base-Backbone interact. energy: -0.329 local terms energy: -61.727019 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -8.608 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -4.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -412.542249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.542249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.542249 (E_RNA) where: Base-Base interactions energy: -280.231 where: short stacking energy: -130.600 Base-Backbone interact. energy: -0.568 local terms energy: -131.742755 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -20.400 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: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -389.327726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.327726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.327726 (E_RNA) where: Base-Base interactions energy: -258.866 where: short stacking energy: -123.486 Base-Backbone interact. energy: -0.000 local terms energy: -130.461500 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -398.492376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.492376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.492376 (E_RNA) where: Base-Base interactions energy: -271.148 where: short stacking energy: -120.847 Base-Backbone interact. energy: -0.517 local terms energy: -126.827454 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -17.001 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: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -362.566344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.566344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.566344 (E_RNA) where: Base-Base interactions energy: -239.632 where: short stacking energy: -116.301 Base-Backbone interact. energy: -0.057 local terms energy: -122.877462 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -31.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -324.105543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.105543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.105543 (E_RNA) where: Base-Base interactions energy: -214.013 where: short stacking energy: -99.596 Base-Backbone interact. energy: 0.184 local terms energy: -110.276332 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -25.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -280.821175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.821175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.821175 (E_RNA) where: Base-Base interactions energy: -192.131 where: short stacking energy: -85.282 Base-Backbone interact. energy: 4.853 local terms energy: -93.542351 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -14.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -255.001168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.001168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.001168 (E_RNA) where: Base-Base interactions energy: -166.101 where: short stacking energy: -84.470 Base-Backbone interact. energy: -0.652 local terms energy: -88.248487 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -6.541 tors. eta vs tors. theta energy: -15.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -224.632826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.632826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.632826 (E_RNA) where: Base-Base interactions energy: -141.840 where: short stacking energy: -87.523 Base-Backbone interact. energy: -0.849 local terms energy: -81.944273 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -10.857 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -10.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -234.933625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.933625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.933625 (E_RNA) where: Base-Base interactions energy: -146.364 where: short stacking energy: -83.413 Base-Backbone interact. energy: -0.175 local terms energy: -88.395203 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -22.773 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: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -127.304671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.304671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.304671 (E_RNA) where: Base-Base interactions energy: -61.530 where: short stacking energy: -60.143 Base-Backbone interact. energy: -0.223 local terms energy: -65.551057 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: -5.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -403.845841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.845841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.845841 (E_RNA) where: Base-Base interactions energy: -276.607 where: short stacking energy: -132.399 Base-Backbone interact. energy: -1.059 local terms energy: -126.180523 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -401.128247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.128247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.128247 (E_RNA) where: Base-Base interactions energy: -276.709 where: short stacking energy: -127.210 Base-Backbone interact. energy: -1.023 local terms energy: -123.396369 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -34.718 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: 140 Temperature: 1.000000 Total energy: -393.406218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.406218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.406218 (E_RNA) where: Base-Base interactions energy: -259.484 where: short stacking energy: -114.086 Base-Backbone interact. energy: -0.137 local terms energy: -133.785162 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -358.027387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.027387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.027387 (E_RNA) where: Base-Base interactions energy: -244.731 where: short stacking energy: -103.552 Base-Backbone interact. energy: -0.140 local terms energy: -113.155984 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -28.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -296.233978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.233978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.233978 (E_RNA) where: Base-Base interactions energy: -188.294 where: short stacking energy: -87.456 Base-Backbone interact. energy: 0.187 local terms energy: -108.127131 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -17.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -330.318480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.318480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.318480 (E_RNA) where: Base-Base interactions energy: -217.373 where: short stacking energy: -104.181 Base-Backbone interact. energy: -0.035 local terms energy: -112.910538 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -26.972 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: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -285.513198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.513198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.513198 (E_RNA) where: Base-Base interactions energy: -184.245 where: short stacking energy: -91.543 Base-Backbone interact. energy: 0.490 local terms energy: -101.758890 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -23.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -195.555535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.555535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.555535 (E_RNA) where: Base-Base interactions energy: -111.518 where: short stacking energy: -63.045 Base-Backbone interact. energy: -0.697 local terms energy: -83.340298 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -17.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -211.498964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.498964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.498964 (E_RNA) where: Base-Base interactions energy: -126.584 where: short stacking energy: -74.422 Base-Backbone interact. energy: -0.251 local terms energy: -84.663605 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -12.968 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: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -126.392623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.392623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.392623 (E_RNA) where: Base-Base interactions energy: -38.666 where: short stacking energy: -38.666 Base-Backbone interact. energy: -0.234 local terms energy: -87.493389 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -6.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -393.068228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.068228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.068228 (E_RNA) where: Base-Base interactions energy: -261.037 where: short stacking energy: -124.237 Base-Backbone interact. energy: -1.739 local terms energy: -130.292964 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -40.387 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: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -400.146057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.146057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.146057 (E_RNA) where: Base-Base interactions energy: -276.502 where: short stacking energy: -121.030 Base-Backbone interact. energy: -0.375 local terms energy: -123.269984 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -33.093 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: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -395.667476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.667476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.667476 (E_RNA) where: Base-Base interactions energy: -272.330 where: short stacking energy: -123.464 Base-Backbone interact. energy: 0.833 local terms energy: -124.170730 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -30.517 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: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -358.765292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.765292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.765292 (E_RNA) where: Base-Base interactions energy: -235.896 where: short stacking energy: -118.010 Base-Backbone interact. energy: -0.007 local terms energy: -122.862235 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -16.598 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: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -295.366416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.366416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.366416 (E_RNA) where: Base-Base interactions energy: -190.715 where: short stacking energy: -85.446 Base-Backbone interact. energy: 1.340 local terms energy: -105.991692 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -24.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -307.533499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.533499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.533499 (E_RNA) where: Base-Base interactions energy: -192.937 where: short stacking energy: -105.846 Base-Backbone interact. energy: -0.414 local terms energy: -114.182159 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -25.915 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: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -303.588404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.588404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.588404 (E_RNA) where: Base-Base interactions energy: -203.823 where: short stacking energy: -99.971 Base-Backbone interact. energy: 0.773 local terms energy: -100.538774 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -22.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -226.998162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.998162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.998162 (E_RNA) where: Base-Base interactions energy: -139.274 where: short stacking energy: -71.838 Base-Backbone interact. energy: -1.039 local terms energy: -86.685181 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -14.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -223.310142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.310142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.310142 (E_RNA) where: Base-Base interactions energy: -132.639 where: short stacking energy: -64.637 Base-Backbone interact. energy: -0.436 local terms energy: -90.235008 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -7.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -134.575976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.575976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.575976 (E_RNA) where: Base-Base interactions energy: -52.506 where: short stacking energy: -40.553 Base-Backbone interact. energy: -0.558 local terms energy: -81.511829 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -0.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -391.852732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.852732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.852732 (E_RNA) where: Base-Base interactions energy: -265.968 where: short stacking energy: -115.229 Base-Backbone interact. energy: -2.686 local terms energy: -123.199219 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -34.876 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: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -387.509295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.509295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.509295 (E_RNA) where: Base-Base interactions energy: -251.448 where: short stacking energy: -128.479 Base-Backbone interact. energy: -0.616 local terms energy: -135.445631 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -384.065273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.065273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.065273 (E_RNA) where: Base-Base interactions energy: -260.779 where: short stacking energy: -129.384 Base-Backbone interact. energy: -0.105 local terms energy: -123.181754 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -355.251082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.251082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.251082 (E_RNA) where: Base-Base interactions energy: -235.240 where: short stacking energy: -107.944 Base-Backbone interact. energy: -0.240 local terms energy: -119.770681 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -30.152 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: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -323.159186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.159186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.159186 (E_RNA) where: Base-Base interactions energy: -207.829 where: short stacking energy: -107.050 Base-Backbone interact. energy: -0.106 local terms energy: -115.223483 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -31.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -287.489324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.489324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.489324 (E_RNA) where: Base-Base interactions energy: -184.847 where: short stacking energy: -88.880 Base-Backbone interact. energy: -0.347 local terms energy: -102.294500 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -22.885 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: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -301.763839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.763839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.763839 (E_RNA) where: Base-Base interactions energy: -195.736 where: short stacking energy: -86.771 Base-Backbone interact. energy: -1.604 local terms energy: -104.423704 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -16.236 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: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -233.227109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.227109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.227109 (E_RNA) where: Base-Base interactions energy: -135.138 where: short stacking energy: -71.547 Base-Backbone interact. energy: -0.468 local terms energy: -97.620692 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -15.187 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: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -222.340568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.340568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.340568 (E_RNA) where: Base-Base interactions energy: -155.370 where: short stacking energy: -77.382 Base-Backbone interact. energy: -0.653 local terms energy: -66.318431 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -11.235 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -9.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -119.550554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.550554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.550554 (E_RNA) where: Base-Base interactions energy: -55.251 where: short stacking energy: -44.669 Base-Backbone interact. energy: 1.984 local terms energy: -66.282907 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -7.088 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: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -399.505741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.505741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.505741 (E_RNA) where: Base-Base interactions energy: -273.587 where: short stacking energy: -127.725 Base-Backbone interact. energy: -0.231 local terms energy: -125.687523 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -18.674 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: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -395.894167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.894167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.894167 (E_RNA) where: Base-Base interactions energy: -283.116 where: short stacking energy: -121.147 Base-Backbone interact. energy: -0.804 local terms energy: -111.974444 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -376.138415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.138415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.138415 (E_RNA) where: Base-Base interactions energy: -254.796 where: short stacking energy: -119.530 Base-Backbone interact. energy: -0.380 local terms energy: -120.961823 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -358.621781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.621781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.621781 (E_RNA) where: Base-Base interactions energy: -240.416 where: short stacking energy: -110.501 Base-Backbone interact. energy: -0.355 local terms energy: -117.851325 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -30.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -306.839747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.839747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.839747 (E_RNA) where: Base-Base interactions energy: -192.577 where: short stacking energy: -104.578 Base-Backbone interact. energy: -0.118 local terms energy: -114.144733 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -27.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -311.280579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.280579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.280579 (E_RNA) where: Base-Base interactions energy: -212.191 where: short stacking energy: -95.513 Base-Backbone interact. energy: 0.155 local terms energy: -99.245095 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -19.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -307.851762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.851762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.851762 (E_RNA) where: Base-Base interactions energy: -204.409 where: short stacking energy: -96.944 Base-Backbone interact. energy: 2.448 local terms energy: -105.890705 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -18.072 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: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -227.833556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.833556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.833556 (E_RNA) where: Base-Base interactions energy: -143.122 where: short stacking energy: -66.805 Base-Backbone interact. energy: 2.117 local terms energy: -86.828505 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -15.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -219.554653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.554653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.554653 (E_RNA) where: Base-Base interactions energy: -127.726 where: short stacking energy: -57.631 Base-Backbone interact. energy: -0.684 local terms energy: -91.144617 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -8.247 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: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -116.461352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.461352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.461352 (E_RNA) where: Base-Base interactions energy: -51.258 where: short stacking energy: -46.835 Base-Backbone interact. energy: 1.971 local terms energy: -67.174191 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: 5.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -396.902478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.902478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.902478 (E_RNA) where: Base-Base interactions energy: -270.653 where: short stacking energy: -126.999 Base-Backbone interact. energy: -0.815 local terms energy: -125.435170 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -30.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -396.068998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.068998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.068998 (E_RNA) where: Base-Base interactions energy: -272.216 where: short stacking energy: -133.605 Base-Backbone interact. energy: -0.020 local terms energy: -123.833889 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -17.010 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: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -365.974864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.974864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.974864 (E_RNA) where: Base-Base interactions energy: -240.103 where: short stacking energy: -120.689 Base-Backbone interact. energy: -0.051 local terms energy: -125.820510 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -361.939835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.939835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.939835 (E_RNA) where: Base-Base interactions energy: -236.155 where: short stacking energy: -120.145 Base-Backbone interact. energy: -0.701 local terms energy: -125.083097 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -33.699 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: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -301.916225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.916225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.916225 (E_RNA) where: Base-Base interactions energy: -193.321 where: short stacking energy: -98.756 Base-Backbone interact. energy: -0.381 local terms energy: -108.214011 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -21.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -301.511471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.511471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.511471 (E_RNA) where: Base-Base interactions energy: -200.348 where: short stacking energy: -94.115 Base-Backbone interact. energy: -0.555 local terms energy: -100.608372 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -17.990 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: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -301.146419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.146419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.146419 (E_RNA) where: Base-Base interactions energy: -197.049 where: short stacking energy: -93.056 Base-Backbone interact. energy: 1.393 local terms energy: -105.491081 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -24.794 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: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -236.864909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.864909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.864909 (E_RNA) where: Base-Base interactions energy: -146.345 where: short stacking energy: -77.750 Base-Backbone interact. energy: -0.207 local terms energy: -90.313421 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: -19.429 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: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -214.533467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.533467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.533467 (E_RNA) where: Base-Base interactions energy: -126.565 where: short stacking energy: -46.742 Base-Backbone interact. energy: -0.533 local terms energy: -87.435559 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -10.259 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: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -116.908153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.908153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.908153 (E_RNA) where: Base-Base interactions energy: -45.917 where: short stacking energy: -32.058 Base-Backbone interact. energy: -0.013 local terms energy: -70.977434 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -13.353 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: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -396.438256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.438256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.438256 (E_RNA) where: Base-Base interactions energy: -271.140 where: short stacking energy: -129.436 Base-Backbone interact. energy: -0.508 local terms energy: -124.791091 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -34.539 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: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -407.491004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.491004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.491004 (E_RNA) where: Base-Base interactions energy: -277.941 where: short stacking energy: -128.579 Base-Backbone interact. energy: -0.061 local terms energy: -129.488762 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -19.134 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: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -369.478641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.478641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.478641 (E_RNA) where: Base-Base interactions energy: -256.858 where: short stacking energy: -126.230 Base-Backbone interact. energy: -1.211 local terms energy: -111.409542 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -29.365 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: 145 Temperature: 1.050000 Total energy: -372.987884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.987884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.987884 (E_RNA) where: Base-Base interactions energy: -259.749 where: short stacking energy: -122.707 Base-Backbone interact. energy: -0.076 local terms energy: -113.162333 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -31.132 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: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -312.327866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.327866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.327866 (E_RNA) where: Base-Base interactions energy: -203.875 where: short stacking energy: -103.875 Base-Backbone interact. energy: 0.027 local terms energy: -108.479513 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -14.339 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: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -302.643374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.643374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.643374 (E_RNA) where: Base-Base interactions energy: -195.233 where: short stacking energy: -91.327 Base-Backbone interact. energy: -0.445 local terms energy: -106.965232 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -24.327 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: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -295.022087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.022087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.022087 (E_RNA) where: Base-Base interactions energy: -195.620 where: short stacking energy: -101.999 Base-Backbone interact. energy: -0.707 local terms energy: -98.695135 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -227.729343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.729343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.729343 (E_RNA) where: Base-Base interactions energy: -145.142 where: short stacking energy: -75.333 Base-Backbone interact. energy: -0.184 local terms energy: -82.403002 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -16.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -235.376434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.376434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.376434 (E_RNA) where: Base-Base interactions energy: -143.374 where: short stacking energy: -70.583 Base-Backbone interact. energy: -0.631 local terms energy: -91.372226 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -16.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -131.823191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.823191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.823191 (E_RNA) where: Base-Base interactions energy: -55.445 where: short stacking energy: -53.171 Base-Backbone interact. energy: -0.023 local terms energy: -76.355493 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -9.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -397.601266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.601266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.601266 (E_RNA) where: Base-Base interactions energy: -262.003 where: short stacking energy: -124.074 Base-Backbone interact. energy: -0.321 local terms energy: -135.276660 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -20.312 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: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -396.659697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.659697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.659697 (E_RNA) where: Base-Base interactions energy: -267.418 where: short stacking energy: -130.405 Base-Backbone interact. energy: -1.179 local terms energy: -128.062130 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -38.000 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: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -369.909513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.909513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.909513 (E_RNA) where: Base-Base interactions energy: -242.673 where: short stacking energy: -123.530 Base-Backbone interact. energy: -0.796 local terms energy: -126.440815 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -365.941812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.941812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.941812 (E_RNA) where: Base-Base interactions energy: -247.826 where: short stacking energy: -121.495 Base-Backbone interact. energy: -0.012 local terms energy: -118.104442 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -308.254782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.254782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.254782 (E_RNA) where: Base-Base interactions energy: -199.880 where: short stacking energy: -102.670 Base-Backbone interact. energy: -1.227 local terms energy: -107.147344 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -19.292 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: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -322.019853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.019853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.019853 (E_RNA) where: Base-Base interactions energy: -209.436 where: short stacking energy: -106.439 Base-Backbone interact. energy: 0.038 local terms energy: -112.622010 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -270.560891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.560891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.560891 (E_RNA) where: Base-Base interactions energy: -187.697 where: short stacking energy: -98.506 Base-Backbone interact. energy: -2.240 local terms energy: -80.623338 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -17.969 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: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -224.022633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.022633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.022633 (E_RNA) where: Base-Base interactions energy: -134.944 where: short stacking energy: -80.562 Base-Backbone interact. energy: -0.032 local terms energy: -89.046561 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -15.991 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: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -225.052917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.052917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.052917 (E_RNA) where: Base-Base interactions energy: -133.558 where: short stacking energy: -72.858 Base-Backbone interact. energy: -0.267 local terms energy: -91.228474 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -22.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -119.414212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.414212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.414212 (E_RNA) where: Base-Base interactions energy: -44.417 where: short stacking energy: -42.960 Base-Backbone interact. energy: -0.779 local terms energy: -74.218733 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -0.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -407.747493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.747493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.747493 (E_RNA) where: Base-Base interactions energy: -285.951 where: short stacking energy: -133.758 Base-Backbone interact. energy: -0.010 local terms energy: -121.787049 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -385.562515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.562515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.562515 (E_RNA) where: Base-Base interactions energy: -253.911 where: short stacking energy: -139.577 Base-Backbone interact. energy: -1.657 local terms energy: -129.994630 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -385.506873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.506873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.506873 (E_RNA) where: Base-Base interactions energy: -261.941 where: short stacking energy: -127.387 Base-Backbone interact. energy: -0.136 local terms energy: -123.429566 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -33.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -359.428355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.428355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.428355 (E_RNA) where: Base-Base interactions energy: -236.517 where: short stacking energy: -110.120 Base-Backbone interact. energy: -0.866 local terms energy: -122.044748 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -34.493 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: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -310.187028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.187028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.187028 (E_RNA) where: Base-Base interactions energy: -201.073 where: short stacking energy: -92.950 Base-Backbone interact. energy: -0.243 local terms energy: -108.870402 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -22.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -269.195589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.195589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.195589 (E_RNA) where: Base-Base interactions energy: -177.796 where: short stacking energy: -85.162 Base-Backbone interact. energy: 0.216 local terms energy: -91.616228 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -16.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -295.941441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.941441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.941441 (E_RNA) where: Base-Base interactions energy: -189.566 where: short stacking energy: -95.727 Base-Backbone interact. energy: -0.437 local terms energy: -105.938391 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -26.136 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: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -252.946594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.946594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.946594 (E_RNA) where: Base-Base interactions energy: -143.112 where: short stacking energy: -75.056 Base-Backbone interact. energy: 0.768 local terms energy: -110.602978 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -20.202 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: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -214.784856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.784856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.784856 (E_RNA) where: Base-Base interactions energy: -127.202 where: short stacking energy: -76.151 Base-Backbone interact. energy: -0.323 local terms energy: -87.260037 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -16.023 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: 147 Temperature: 1.350000 Total energy: -130.376162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.376162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.376162 (E_RNA) where: Base-Base interactions energy: -45.088 where: short stacking energy: -45.061 Base-Backbone interact. energy: -1.523 local terms energy: -83.765497 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -6.462 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: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -386.462902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.462902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.462902 (E_RNA) where: Base-Base interactions energy: -259.956 where: short stacking energy: -126.750 Base-Backbone interact. energy: -0.279 local terms energy: -126.228143 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -404.733723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.733723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.733723 (E_RNA) where: Base-Base interactions energy: -274.854 where: short stacking energy: -122.569 Base-Backbone interact. energy: -0.194 local terms energy: -129.686385 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -34.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -371.590342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.590342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.590342 (E_RNA) where: Base-Base interactions energy: -241.815 where: short stacking energy: -115.281 Base-Backbone interact. energy: -0.118 local terms energy: -129.658196 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -35.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -388.093984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.093984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.093984 (E_RNA) where: Base-Base interactions energy: -260.923 where: short stacking energy: -125.891 Base-Backbone interact. energy: -0.060 local terms energy: -127.110882 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -311.923941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.923941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.923941 (E_RNA) where: Base-Base interactions energy: -209.358 where: short stacking energy: -111.921 Base-Backbone interact. energy: -0.164 local terms energy: -102.401287 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -24.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -250.185175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.185175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.185175 (E_RNA) where: Base-Base interactions energy: -170.315 where: short stacking energy: -82.141 Base-Backbone interact. energy: 0.896 local terms energy: -80.766390 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -12.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -300.599621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.599621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.599621 (E_RNA) where: Base-Base interactions energy: -212.996 where: short stacking energy: -101.746 Base-Backbone interact. energy: -1.255 local terms energy: -86.349110 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -12.078 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -22.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -227.415978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.415978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.415978 (E_RNA) where: Base-Base interactions energy: -138.105 where: short stacking energy: -78.516 Base-Backbone interact. energy: -0.638 local terms energy: -88.673204 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -22.474 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: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -234.014948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.014948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.014948 (E_RNA) where: Base-Base interactions energy: -155.001 where: short stacking energy: -68.803 Base-Backbone interact. energy: -0.188 local terms energy: -78.826508 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -12.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -135.770810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.770810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.770810 (E_RNA) where: Base-Base interactions energy: -54.848 where: short stacking energy: -38.882 Base-Backbone interact. energy: 0.345 local terms energy: -81.267877 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -18.780 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: 149 Temperature: 0.900000 Total energy: -381.612298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.612298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.612298 (E_RNA) where: Base-Base interactions energy: -262.345 where: short stacking energy: -117.867 Base-Backbone interact. energy: -0.797 local terms energy: -118.470192 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -368.988639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.988639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.988639 (E_RNA) where: Base-Base interactions energy: -242.670 where: short stacking energy: -113.837 Base-Backbone interact. energy: -0.001 local terms energy: -126.318001 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -397.513741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.513741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.513741 (E_RNA) where: Base-Base interactions energy: -268.650 where: short stacking energy: -121.148 Base-Backbone interact. energy: -0.064 local terms energy: -128.800049 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -381.963593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.963593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.963593 (E_RNA) where: Base-Base interactions energy: -262.126 where: short stacking energy: -114.805 Base-Backbone interact. energy: -0.100 local terms energy: -119.736707 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -327.489149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.489149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.489149 (E_RNA) where: Base-Base interactions energy: -213.861 where: short stacking energy: -104.584 Base-Backbone interact. energy: -0.057 local terms energy: -113.571117 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -25.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -301.789285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.789285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.789285 (E_RNA) where: Base-Base interactions energy: -202.588 where: short stacking energy: -96.166 Base-Backbone interact. energy: -0.652 local terms energy: -98.549595 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -23.296 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: 149 Temperature: 1.200000 Total energy: -256.288974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.288974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.288974 (E_RNA) where: Base-Base interactions energy: -168.255 where: short stacking energy: -75.609 Base-Backbone interact. energy: 0.106 local terms energy: -88.140336 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -10.343 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: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -225.802660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.802660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.802660 (E_RNA) where: Base-Base interactions energy: -156.010 where: short stacking energy: -73.664 Base-Backbone interact. energy: 4.447 local terms energy: -74.238817 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -10.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -222.519014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.519014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.519014 (E_RNA) where: Base-Base interactions energy: -132.339 where: short stacking energy: -66.579 Base-Backbone interact. energy: 0.381 local terms energy: -90.560452 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -15.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -148.341021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.341021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.341021 (E_RNA) where: Base-Base interactions energy: -71.542 where: short stacking energy: -41.216 Base-Backbone interact. energy: -0.483 local terms energy: -76.316025 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -0.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -385.190266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.190266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.190266 (E_RNA) where: Base-Base interactions energy: -250.071 where: short stacking energy: -118.857 Base-Backbone interact. energy: -0.721 local terms energy: -134.397824 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -382.506209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.506209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.506209 (E_RNA) where: Base-Base interactions energy: -252.603 where: short stacking energy: -129.673 Base-Backbone interact. energy: -1.800 local terms energy: -128.103690 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -30.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -380.417650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.417650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.417650 (E_RNA) where: Base-Base interactions energy: -256.344 where: short stacking energy: -111.523 Base-Backbone interact. energy: -0.090 local terms energy: -123.983564 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -30.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -377.515864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.515864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.515864 (E_RNA) where: Base-Base interactions energy: -256.305 where: short stacking energy: -117.027 Base-Backbone interact. energy: -0.253 local terms energy: -120.957543 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -33.095 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: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -323.018315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.018315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.018315 (E_RNA) where: Base-Base interactions energy: -220.843 where: short stacking energy: -89.199 Base-Backbone interact. energy: -0.562 local terms energy: -101.613961 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -297.528134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.528134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.528134 (E_RNA) where: Base-Base interactions energy: -200.142 where: short stacking energy: -105.411 Base-Backbone interact. energy: -0.055 local terms energy: -97.331462 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -23.840 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: 150 Temperature: 1.200000 Total energy: -254.957702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.957702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.957702 (E_RNA) where: Base-Base interactions energy: -151.908 where: short stacking energy: -83.969 Base-Backbone interact. energy: -0.796 local terms energy: -102.253192 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -18.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -249.345755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.345755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.345755 (E_RNA) where: Base-Base interactions energy: -153.855 where: short stacking energy: -76.697 Base-Backbone interact. energy: -0.233 local terms energy: -95.258414 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -15.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -137.530605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.530605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.530605 (E_RNA) where: Base-Base interactions energy: -67.855 where: short stacking energy: -52.246 Base-Backbone interact. energy: -0.405 local terms energy: -69.270936 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -2.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -203.033800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.033800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.033800 (E_RNA) where: Base-Base interactions energy: -118.002 where: short stacking energy: -52.642 Base-Backbone interact. energy: -0.526 local terms energy: -84.506247 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -8.568 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: 151 Temperature: 0.900000 Total energy: -395.879249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.879249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.879249 (E_RNA) where: Base-Base interactions energy: -264.991 where: short stacking energy: -133.883 Base-Backbone interact. energy: -0.006 local terms energy: -130.882479 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -403.054632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.054632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.054632 (E_RNA) where: Base-Base interactions energy: -277.033 where: short stacking energy: -136.665 Base-Backbone interact. energy: 0.446 local terms energy: -126.467807 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -20.725 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: 151 Temperature: 1.000000 Total energy: -359.251750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.251750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.251750 (E_RNA) where: Base-Base interactions energy: -240.811 where: short stacking energy: -123.980 Base-Backbone interact. energy: -0.000 local terms energy: -118.440532 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -31.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -376.920752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.920752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.920752 (E_RNA) where: Base-Base interactions energy: -250.593 where: short stacking energy: -107.652 Base-Backbone interact. energy: -0.423 local terms energy: -125.904712 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -29.301 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: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -328.195682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.195682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.195682 (E_RNA) where: Base-Base interactions energy: -224.475 where: short stacking energy: -83.470 Base-Backbone interact. energy: -0.464 local terms energy: -103.256134 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -22.572 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: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -266.999339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.999339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.999339 (E_RNA) where: Base-Base interactions energy: -154.645 where: short stacking energy: -87.620 Base-Backbone interact. energy: -1.485 local terms energy: -110.869575 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -26.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -242.256824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.256824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.256824 (E_RNA) where: Base-Base interactions energy: -145.486 where: short stacking energy: -71.646 Base-Backbone interact. energy: -0.198 local terms energy: -96.572896 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -15.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -254.506738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.506738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.506738 (E_RNA) where: Base-Base interactions energy: -170.153 where: short stacking energy: -81.853 Base-Backbone interact. energy: -0.688 local terms energy: -83.665689 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -14.419 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: 151 Temperature: 1.300000 Total energy: -127.037903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.037903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.037903 (E_RNA) where: Base-Base interactions energy: -47.878 where: short stacking energy: -45.082 Base-Backbone interact. energy: -0.698 local terms energy: -78.461524 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -7.947 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: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -208.064678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.064678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.064678 (E_RNA) where: Base-Base interactions energy: -129.900 where: short stacking energy: -74.928 Base-Backbone interact. energy: -0.142 local terms energy: -78.023015 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -2.894 tors. eta vs tors. theta energy: -16.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -408.937791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.937791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.937791 (E_RNA) where: Base-Base interactions energy: -283.962 where: short stacking energy: -123.931 Base-Backbone interact. energy: -0.830 local terms energy: -124.145765 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -32.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -376.938513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.938513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.938513 (E_RNA) where: Base-Base interactions energy: -244.698 where: short stacking energy: -131.240 Base-Backbone interact. energy: -0.012 local terms energy: -132.228530 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -397.938904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.938904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.938904 (E_RNA) where: Base-Base interactions energy: -270.913 where: short stacking energy: -121.157 Base-Backbone interact. energy: -1.468 local terms energy: -125.557904 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -34.537 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: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -365.681676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.681676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.681676 (E_RNA) where: Base-Base interactions energy: -243.821 where: short stacking energy: -120.959 Base-Backbone interact. energy: -0.335 local terms energy: -121.525567 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -297.489013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.489013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.489013 (E_RNA) where: Base-Base interactions energy: -193.078 where: short stacking energy: -96.233 Base-Backbone interact. energy: -0.052 local terms energy: -104.358249 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -26.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -307.919085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.919085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.919085 (E_RNA) where: Base-Base interactions energy: -200.173 where: short stacking energy: -106.805 Base-Backbone interact. energy: -0.396 local terms energy: -107.350091 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -270.721960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.721960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.721960 (E_RNA) where: Base-Base interactions energy: -172.727 where: short stacking energy: -78.460 Base-Backbone interact. energy: -0.342 local terms energy: -97.653108 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -15.974 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: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -227.519480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.519480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.519480 (E_RNA) where: Base-Base interactions energy: -124.816 where: short stacking energy: -61.195 Base-Backbone interact. energy: -0.127 local terms energy: -102.576054 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -10.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -201.421757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.421757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.421757 (E_RNA) where: Base-Base interactions energy: -122.772 where: short stacking energy: -54.225 Base-Backbone interact. energy: -1.419 local terms energy: -77.230352 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -2.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -149.375737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.375737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.375737 (E_RNA) where: Base-Base interactions energy: -70.620 where: short stacking energy: -54.172 Base-Backbone interact. energy: 0.191 local terms energy: -78.947101 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -4.712 tors. eta vs tors. theta energy: -10.303 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: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -407.188114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.188114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.188114 (E_RNA) where: Base-Base interactions energy: -282.196 where: short stacking energy: -115.568 Base-Backbone interact. energy: -0.207 local terms energy: -124.785759 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -30.957 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: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -397.267323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.267323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.267323 (E_RNA) where: Base-Base interactions energy: -272.894 where: short stacking energy: -121.040 Base-Backbone interact. energy: -0.549 local terms energy: -123.824245 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -31.299 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: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -406.214000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.214000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.214000 (E_RNA) where: Base-Base interactions energy: -273.457 where: short stacking energy: -142.562 Base-Backbone interact. energy: -1.991 local terms energy: -130.765826 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -38.430 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: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -364.348410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.348410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.348410 (E_RNA) where: Base-Base interactions energy: -239.404 where: short stacking energy: -107.636 Base-Backbone interact. energy: -0.448 local terms energy: -124.496342 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -19.680 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: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -269.020728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.020728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.020728 (E_RNA) where: Base-Base interactions energy: -167.658 where: short stacking energy: -80.663 Base-Backbone interact. energy: -0.971 local terms energy: -100.391151 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -16.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -298.208458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.208458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.208458 (E_RNA) where: Base-Base interactions energy: -199.273 where: short stacking energy: -103.499 Base-Backbone interact. energy: -0.443 local terms energy: -98.491781 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -22.705 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: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -264.327366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.327366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.327366 (E_RNA) where: Base-Base interactions energy: -185.483 where: short stacking energy: -78.527 Base-Backbone interact. energy: -0.477 local terms energy: -78.367547 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -13.749 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: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -241.158772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.158772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.158772 (E_RNA) where: Base-Base interactions energy: -153.371 where: short stacking energy: -69.400 Base-Backbone interact. energy: -0.136 local terms energy: -87.651510 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -16.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -224.079718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.079718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.079718 (E_RNA) where: Base-Base interactions energy: -152.490 where: short stacking energy: -63.669 Base-Backbone interact. energy: 1.033 local terms energy: -72.622643 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -7.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -131.140359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.140359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.140359 (E_RNA) where: Base-Base interactions energy: -50.650 where: short stacking energy: -43.107 Base-Backbone interact. energy: -0.689 local terms energy: -79.800942 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: 0.459 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: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -414.397241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.397241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.397241 (E_RNA) where: Base-Base interactions energy: -285.804 where: short stacking energy: -127.074 Base-Backbone interact. energy: -0.288 local terms energy: -128.304634 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -18.464 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: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -401.288457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.288457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.288457 (E_RNA) where: Base-Base interactions energy: -283.075 where: short stacking energy: -122.679 Base-Backbone interact. energy: -0.812 local terms energy: -117.401051 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -384.834357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.834357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.834357 (E_RNA) where: Base-Base interactions energy: -263.311 where: short stacking energy: -139.408 Base-Backbone interact. energy: -2.049 local terms energy: -119.474461 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -12.938 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -38.662 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: 154 Temperature: 1.050000 Total energy: -361.356283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.356283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.356283 (E_RNA) where: Base-Base interactions energy: -237.799 where: short stacking energy: -111.869 Base-Backbone interact. energy: -0.834 local terms energy: -122.722739 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -35.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -289.582099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.582099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.582099 (E_RNA) where: Base-Base interactions energy: -187.854 where: short stacking energy: -100.856 Base-Backbone interact. energy: -0.229 local terms energy: -101.498617 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -23.453 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: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -250.076188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.076188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.076188 (E_RNA) where: Base-Base interactions energy: -153.363 where: short stacking energy: -87.666 Base-Backbone interact. energy: 0.598 local terms energy: -97.311530 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -17.492 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: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -246.996070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.996070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.996070 (E_RNA) where: Base-Base interactions energy: -151.271 where: short stacking energy: -71.136 Base-Backbone interact. energy: -0.562 local terms energy: -95.163485 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -12.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -277.152458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.152458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.152458 (E_RNA) where: Base-Base interactions energy: -190.205 where: short stacking energy: -79.483 Base-Backbone interact. energy: -0.699 local terms energy: -86.248454 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -21.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -216.084578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.084578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.084578 (E_RNA) where: Base-Base interactions energy: -133.718 where: short stacking energy: -69.058 Base-Backbone interact. energy: -0.350 local terms energy: -82.016303 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -11.568 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: 154 Temperature: 1.350000 Total energy: -129.786460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.786460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.786460 (E_RNA) where: Base-Base interactions energy: -48.951 where: short stacking energy: -45.252 Base-Backbone interact. energy: -0.237 local terms energy: -80.599003 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: 2.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -407.971610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.971610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.971610 (E_RNA) where: Base-Base interactions energy: -276.316 where: short stacking energy: -123.724 Base-Backbone interact. energy: -0.047 local terms energy: -131.609189 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -31.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -410.508355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.508355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.508355 (E_RNA) where: Base-Base interactions energy: -278.671 where: short stacking energy: -127.289 Base-Backbone interact. energy: -1.129 local terms energy: -130.708673 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -19.828 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: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -391.806362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.806362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.806362 (E_RNA) where: Base-Base interactions energy: -273.348 where: short stacking energy: -115.904 Base-Backbone interact. energy: -0.222 local terms energy: -118.236827 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -16.919 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: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -359.673966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.673966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.673966 (E_RNA) where: Base-Base interactions energy: -239.110 where: short stacking energy: -104.394 Base-Backbone interact. energy: -0.063 local terms energy: -120.501202 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -32.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -280.131002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.131002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.131002 (E_RNA) where: Base-Base interactions energy: -182.468 where: short stacking energy: -89.065 Base-Backbone interact. energy: -1.260 local terms energy: -96.403420 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -14.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -246.297961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.297961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.297961 (E_RNA) where: Base-Base interactions energy: -150.884 where: short stacking energy: -74.109 Base-Backbone interact. energy: -0.205 local terms energy: -95.208797 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -12.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -258.676045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.676045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.676045 (E_RNA) where: Base-Base interactions energy: -163.525 where: short stacking energy: -77.617 Base-Backbone interact. energy: -0.540 local terms energy: -94.611407 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -230.337152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.337152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.337152 (E_RNA) where: Base-Base interactions energy: -143.480 where: short stacking energy: -79.962 Base-Backbone interact. energy: 0.463 local terms energy: -87.320519 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -15.064 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: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -256.028327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.028327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.028327 (E_RNA) where: Base-Base interactions energy: -173.612 where: short stacking energy: -90.765 Base-Backbone interact. energy: -1.186 local terms energy: -81.230352 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -19.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -121.455303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.455303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.455303 (E_RNA) where: Base-Base interactions energy: -46.107 where: short stacking energy: -40.977 Base-Backbone interact. energy: 0.555 local terms energy: -75.903492 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: 3.129 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: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -406.666252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.666252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.666252 (E_RNA) where: Base-Base interactions energy: -274.956 where: short stacking energy: -125.935 Base-Backbone interact. energy: -0.698 local terms energy: -131.012574 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -33.010 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: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -388.362016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.362016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.362016 (E_RNA) where: Base-Base interactions energy: -263.552 where: short stacking energy: -136.144 Base-Backbone interact. energy: -0.290 local terms energy: -124.520013 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -398.398318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.398318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.398318 (E_RNA) where: Base-Base interactions energy: -279.929 where: short stacking energy: -123.676 Base-Backbone interact. energy: -0.474 local terms energy: -117.995309 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -31.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -354.717386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.717386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.717386 (E_RNA) where: Base-Base interactions energy: -232.505 where: short stacking energy: -117.925 Base-Backbone interact. energy: -1.266 local terms energy: -120.946894 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -34.023 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: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -275.133501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.133501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.133501 (E_RNA) where: Base-Base interactions energy: -179.323 where: short stacking energy: -85.165 Base-Backbone interact. energy: -0.257 local terms energy: -95.553179 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -18.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -266.192259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.192259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.192259 (E_RNA) where: Base-Base interactions energy: -174.309 where: short stacking energy: -92.215 Base-Backbone interact. energy: -0.303 local terms energy: -91.579472 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -18.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -249.478695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.478695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.478695 (E_RNA) where: Base-Base interactions energy: -161.086 where: short stacking energy: -76.349 Base-Backbone interact. energy: -0.268 local terms energy: -88.125075 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -12.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -238.864888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.864888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.864888 (E_RNA) where: Base-Base interactions energy: -147.295 where: short stacking energy: -79.222 Base-Backbone interact. energy: -0.177 local terms energy: -91.393463 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -20.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -125.202769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.202769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.202769 (E_RNA) where: Base-Base interactions energy: -50.916 where: short stacking energy: -34.535 Base-Backbone interact. energy: 1.267 local terms energy: -75.553793 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: 1.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -199.070407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.070407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.070407 (E_RNA) where: Base-Base interactions energy: -118.889 where: short stacking energy: -48.317 Base-Backbone interact. energy: -0.217 local terms energy: -79.964793 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -2.901 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: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -407.595340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.595340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.595340 (E_RNA) where: Base-Base interactions energy: -282.408 where: short stacking energy: -137.092 Base-Backbone interact. energy: -0.355 local terms energy: -124.832496 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -13.709 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: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -402.868302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.868302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.868302 (E_RNA) where: Base-Base interactions energy: -270.073 where: short stacking energy: -124.221 Base-Backbone interact. energy: -0.036 local terms energy: -132.759959 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -399.382280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.382280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.382280 (E_RNA) where: Base-Base interactions energy: -262.060 where: short stacking energy: -135.455 Base-Backbone interact. energy: -0.251 local terms energy: -137.071354 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -379.618962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.618962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.618962 (E_RNA) where: Base-Base interactions energy: -253.668 where: short stacking energy: -115.323 Base-Backbone interact. energy: 0.143 local terms energy: -126.094379 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -28.787 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: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -273.947490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.947490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.947490 (E_RNA) where: Base-Base interactions energy: -169.153 where: short stacking energy: -86.612 Base-Backbone interact. energy: -0.233 local terms energy: -104.562220 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -19.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -275.037743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.037743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.037743 (E_RNA) where: Base-Base interactions energy: -176.142 where: short stacking energy: -80.467 Base-Backbone interact. energy: -0.028 local terms energy: -98.868072 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -19.512 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: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -242.916800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.916800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.916800 (E_RNA) where: Base-Base interactions energy: -147.170 where: short stacking energy: -86.072 Base-Backbone interact. energy: -0.147 local terms energy: -95.600112 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -19.870 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: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -236.545679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.545679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.545679 (E_RNA) where: Base-Base interactions energy: -142.521 where: short stacking energy: -85.535 Base-Backbone interact. energy: -0.098 local terms energy: -93.926472 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -26.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -143.516591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.516591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.516591 (E_RNA) where: Base-Base interactions energy: -64.025 where: short stacking energy: -46.375 Base-Backbone interact. energy: 0.149 local terms energy: -79.640186 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -196.966728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.966728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.966728 (E_RNA) where: Base-Base interactions energy: -114.997 where: short stacking energy: -63.260 Base-Backbone interact. energy: -0.451 local terms energy: -81.519097 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -13.117 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: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -407.077953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.077953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.077953 (E_RNA) where: Base-Base interactions energy: -269.273 where: short stacking energy: -112.788 Base-Backbone interact. energy: -0.951 local terms energy: -136.853656 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -33.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -407.494535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.494535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.494535 (E_RNA) where: Base-Base interactions energy: -273.935 where: short stacking energy: -126.003 Base-Backbone interact. energy: -0.743 local terms energy: -132.817039 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -383.685190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.685190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.685190 (E_RNA) where: Base-Base interactions energy: -255.234 where: short stacking energy: -123.745 Base-Backbone interact. energy: -0.017 local terms energy: -128.433702 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -39.019 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: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -358.649486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.649486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.649486 (E_RNA) where: Base-Base interactions energy: -245.627 where: short stacking energy: -107.955 Base-Backbone interact. energy: -1.052 local terms energy: -111.969876 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -31.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -313.331737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.331737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.331737 (E_RNA) where: Base-Base interactions energy: -218.390 where: short stacking energy: -91.128 Base-Backbone interact. energy: -0.348 local terms energy: -94.593062 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -20.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -255.567275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.567275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.567275 (E_RNA) where: Base-Base interactions energy: -151.537 where: short stacking energy: -89.123 Base-Backbone interact. energy: -0.894 local terms energy: -103.135521 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -19.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -239.740681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.740681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.740681 (E_RNA) where: Base-Base interactions energy: -146.184 where: short stacking energy: -79.918 Base-Backbone interact. energy: -0.542 local terms energy: -93.014544 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -17.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -230.295654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.295654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.295654 (E_RNA) where: Base-Base interactions energy: -143.445 where: short stacking energy: -70.716 Base-Backbone interact. energy: -0.209 local terms energy: -86.641527 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -5.594 tors. eta vs tors. theta energy: -16.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -213.259440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.259440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.259440 (E_RNA) where: Base-Base interactions energy: -125.792 where: short stacking energy: -62.266 Base-Backbone interact. energy: -0.274 local terms energy: -87.193141 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -14.941 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: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -150.007537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.007537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.007537 (E_RNA) where: Base-Base interactions energy: -78.898 where: short stacking energy: -55.824 Base-Backbone interact. energy: 0.303 local terms energy: -71.412857 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -4.685 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: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -399.124556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.124556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.124556 (E_RNA) where: Base-Base interactions energy: -274.900 where: short stacking energy: -126.419 Base-Backbone interact. energy: -0.059 local terms energy: -124.165638 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -22.534 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: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -391.470685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.470685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.470685 (E_RNA) where: Base-Base interactions energy: -257.207 where: short stacking energy: -115.639 Base-Backbone interact. energy: -0.874 local terms energy: -133.389261 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -15.155 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: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -401.559107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.559107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.559107 (E_RNA) where: Base-Base interactions energy: -269.763 where: short stacking energy: -132.232 Base-Backbone interact. energy: -0.138 local terms energy: -131.658395 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -368.346723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.346723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.346723 (E_RNA) where: Base-Base interactions energy: -250.555 where: short stacking energy: -118.512 Base-Backbone interact. energy: -0.000 local terms energy: -117.791127 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -34.173 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: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -316.726663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.726663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.726663 (E_RNA) where: Base-Base interactions energy: -210.312 where: short stacking energy: -93.367 Base-Backbone interact. energy: -1.329 local terms energy: -105.085490 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -18.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -271.954162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.954162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.954162 (E_RNA) where: Base-Base interactions energy: -174.355 where: short stacking energy: -102.049 Base-Backbone interact. energy: -0.627 local terms energy: -96.971531 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -20.132 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: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -258.788266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.788266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.788266 (E_RNA) where: Base-Base interactions energy: -164.637 where: short stacking energy: -84.043 Base-Backbone interact. energy: -0.684 local terms energy: -93.467108 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -18.976 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: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -228.273757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.273757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.273757 (E_RNA) where: Base-Base interactions energy: -131.537 where: short stacking energy: -60.944 Base-Backbone interact. energy: -0.291 local terms energy: -96.445905 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -14.937 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: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -216.342997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.342997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.342997 (E_RNA) where: Base-Base interactions energy: -149.051 where: short stacking energy: -56.258 Base-Backbone interact. energy: -0.473 local terms energy: -66.818175 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -11.297 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -9.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -154.698887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.698887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.698887 (E_RNA) where: Base-Base interactions energy: -74.883 where: short stacking energy: -47.094 Base-Backbone interact. energy: -1.691 local terms energy: -78.124889 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: 0.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -415.532728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.532728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.532728 (E_RNA) where: Base-Base interactions energy: -280.222 where: short stacking energy: -136.041 Base-Backbone interact. energy: -1.720 local terms energy: -133.590928 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -392.570390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.570390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.570390 (E_RNA) where: Base-Base interactions energy: -257.663 where: short stacking energy: -123.028 Base-Backbone interact. energy: -1.063 local terms energy: -133.844710 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -36.650 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: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -366.874878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.874878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.874878 (E_RNA) where: Base-Base interactions energy: -239.490 where: short stacking energy: -118.984 Base-Backbone interact. energy: -0.042 local terms energy: -127.343678 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -386.757645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.757645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.757645 (E_RNA) where: Base-Base interactions energy: -256.711 where: short stacking energy: -126.014 Base-Backbone interact. energy: -1.086 local terms energy: -128.960171 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -294.538086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.538086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.538086 (E_RNA) where: Base-Base interactions energy: -184.833 where: short stacking energy: -105.333 Base-Backbone interact. energy: -0.502 local terms energy: -109.202973 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -25.827 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: 160 Temperature: 1.150000 Total energy: -309.745990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.745990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.745990 (E_RNA) where: Base-Base interactions energy: -200.328 where: short stacking energy: -95.900 Base-Backbone interact. energy: -0.118 local terms energy: -109.299612 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -21.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -231.702756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.702756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.702756 (E_RNA) where: Base-Base interactions energy: -140.614 where: short stacking energy: -77.673 Base-Backbone interact. energy: -0.444 local terms energy: -90.644323 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -15.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -230.849720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.849720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.849720 (E_RNA) where: Base-Base interactions energy: -137.429 where: short stacking energy: -74.440 Base-Backbone interact. energy: -0.148 local terms energy: -93.272655 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -15.880 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: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -225.673408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.673408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.673408 (E_RNA) where: Base-Base interactions energy: -143.899 where: short stacking energy: -76.630 Base-Backbone interact. energy: -0.253 local terms energy: -81.521788 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -6.736 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: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -130.274810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.274810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.274810 (E_RNA) where: Base-Base interactions energy: -58.909 where: short stacking energy: -50.802 Base-Backbone interact. energy: 4.429 local terms energy: -75.795351 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -7.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -409.723699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.723699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.723699 (E_RNA) where: Base-Base interactions energy: -282.186 where: short stacking energy: -127.630 Base-Backbone interact. energy: -1.242 local terms energy: -126.295671 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -35.739 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: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -382.832327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.832327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.832327 (E_RNA) where: Base-Base interactions energy: -253.186 where: short stacking energy: -124.475 Base-Backbone interact. energy: 1.700 local terms energy: -131.346450 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -383.464333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.464333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.464333 (E_RNA) where: Base-Base interactions energy: -252.094 where: short stacking energy: -123.599 Base-Backbone interact. energy: -0.971 local terms energy: -130.399269 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -19.944 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: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -383.444246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.444246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.444246 (E_RNA) where: Base-Base interactions energy: -263.524 where: short stacking energy: -129.159 Base-Backbone interact. energy: -0.053 local terms energy: -119.867348 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -296.376937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.376937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.376937 (E_RNA) where: Base-Base interactions energy: -190.545 where: short stacking energy: -91.304 Base-Backbone interact. energy: 0.728 local terms energy: -106.559402 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -21.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -254.446588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.446588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.446588 (E_RNA) where: Base-Base interactions energy: -155.622 where: short stacking energy: -71.329 Base-Backbone interact. energy: -0.670 local terms energy: -98.154642 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -13.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -245.591190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.591190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.591190 (E_RNA) where: Base-Base interactions energy: -147.310 where: short stacking energy: -80.707 Base-Backbone interact. energy: -0.457 local terms energy: -97.824722 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -16.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -231.337513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.337513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.337513 (E_RNA) where: Base-Base interactions energy: -141.475 where: short stacking energy: -85.019 Base-Backbone interact. energy: 2.157 local terms energy: -92.018611 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -17.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -227.582216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.582216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.582216 (E_RNA) where: Base-Base interactions energy: -147.866 where: short stacking energy: -69.730 Base-Backbone interact. energy: -0.176 local terms energy: -79.540312 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -9.463 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: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -127.971958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.971958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.971958 (E_RNA) where: Base-Base interactions energy: -61.121 where: short stacking energy: -37.507 Base-Backbone interact. energy: -0.258 local terms energy: -66.592487 where: bonds (distance) C4'-P energy: -12.139 bonds (distance) P-C4' energy: -12.534 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -7.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -420.229096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.229096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.229096 (E_RNA) where: Base-Base interactions energy: -282.680 where: short stacking energy: -135.470 Base-Backbone interact. energy: -0.705 local terms energy: -136.843868 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -38.034 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: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -372.456424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.456424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.456424 (E_RNA) where: Base-Base interactions energy: -246.514 where: short stacking energy: -114.705 Base-Backbone interact. energy: -0.007 local terms energy: -125.935768 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -394.102111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.102111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.102111 (E_RNA) where: Base-Base interactions energy: -267.347 where: short stacking energy: -126.090 Base-Backbone interact. energy: -0.085 local terms energy: -126.669930 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -17.265 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: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -371.308272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.308272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.308272 (E_RNA) where: Base-Base interactions energy: -247.910 where: short stacking energy: -119.999 Base-Backbone interact. energy: -0.181 local terms energy: -123.217542 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -18.031 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: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -320.447410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.447410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.447410 (E_RNA) where: Base-Base interactions energy: -209.064 where: short stacking energy: -109.002 Base-Backbone interact. energy: -1.032 local terms energy: -110.351214 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -26.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -252.262606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.262606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.262606 (E_RNA) where: Base-Base interactions energy: -149.971 where: short stacking energy: -84.343 Base-Backbone interact. energy: -0.763 local terms energy: -101.528440 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -19.527 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: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -242.285893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.285893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.285893 (E_RNA) where: Base-Base interactions energy: -140.783 where: short stacking energy: -81.960 Base-Backbone interact. energy: -0.182 local terms energy: -101.321680 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -17.023 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: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -224.095331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.095331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.095331 (E_RNA) where: Base-Base interactions energy: -140.284 where: short stacking energy: -74.993 Base-Backbone interact. energy: 0.407 local terms energy: -84.218317 where: bonds (distance) C4'-P energy: -10.391 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -13.713 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: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -131.964924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.964924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.964924 (E_RNA) where: Base-Base interactions energy: -62.465 where: short stacking energy: -45.090 Base-Backbone interact. energy: -0.374 local terms energy: -69.125362 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -12.100 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -0.045 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: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -207.764797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.764797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.764797 (E_RNA) where: Base-Base interactions energy: -128.566 where: short stacking energy: -59.172 Base-Backbone interact. energy: -0.282 local terms energy: -78.916914 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -7.071 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: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -403.900508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.900508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.900508 (E_RNA) where: Base-Base interactions energy: -284.196 where: short stacking energy: -135.825 Base-Backbone interact. energy: -0.416 local terms energy: -119.287888 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -36.314 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: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -403.494701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.494701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.494701 (E_RNA) where: Base-Base interactions energy: -273.425 where: short stacking energy: -133.487 Base-Backbone interact. energy: -1.498 local terms energy: -128.572323 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -19.608 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: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -377.042331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.042331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.042331 (E_RNA) where: Base-Base interactions energy: -240.201 where: short stacking energy: -125.705 Base-Backbone interact. energy: -0.032 local terms energy: -136.809327 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -22.068 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: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -370.949093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.949093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.949093 (E_RNA) where: Base-Base interactions energy: -247.169 where: short stacking energy: -116.280 Base-Backbone interact. energy: -0.148 local terms energy: -123.631256 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -319.915627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.915627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.915627 (E_RNA) where: Base-Base interactions energy: -200.995 where: short stacking energy: -106.604 Base-Backbone interact. energy: -0.221 local terms energy: -118.699571 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -11.899 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: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -270.392094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.392094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.392094 (E_RNA) where: Base-Base interactions energy: -177.655 where: short stacking energy: -85.527 Base-Backbone interact. energy: 0.297 local terms energy: -93.034187 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -21.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -246.762112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.762112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.762112 (E_RNA) where: Base-Base interactions energy: -148.085 where: short stacking energy: -68.217 Base-Backbone interact. energy: -0.724 local terms energy: -97.952934 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -16.913 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: 163 Temperature: 1.250000 Total energy: -149.556656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.556656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.556656 (E_RNA) where: Base-Base interactions energy: -61.337 where: short stacking energy: -47.991 Base-Backbone interact. energy: -1.029 local terms energy: -87.191330 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -7.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -223.765815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.765815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.765815 (E_RNA) where: Base-Base interactions energy: -137.947 where: short stacking energy: -67.933 Base-Backbone interact. energy: -0.765 local terms energy: -85.054280 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -15.472 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: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -209.731075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.731075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.731075 (E_RNA) where: Base-Base interactions energy: -128.003 where: short stacking energy: -74.891 Base-Backbone interact. energy: -0.371 local terms energy: -81.356506 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -13.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -409.849000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.849000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.849000 (E_RNA) where: Base-Base interactions energy: -283.410 where: short stacking energy: -134.665 Base-Backbone interact. energy: -0.915 local terms energy: -125.524754 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -22.039 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: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -409.986420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.986420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.986420 (E_RNA) where: Base-Base interactions energy: -281.361 where: short stacking energy: -140.401 Base-Backbone interact. energy: -0.057 local terms energy: -128.568108 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -377.652334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.652334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.652334 (E_RNA) where: Base-Base interactions energy: -249.846 where: short stacking energy: -116.975 Base-Backbone interact. energy: -0.268 local terms energy: -127.538217 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -359.810645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.810645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.810645 (E_RNA) where: Base-Base interactions energy: -233.667 where: short stacking energy: -113.685 Base-Backbone interact. energy: -0.482 local terms energy: -125.661852 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -18.594 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: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -265.770880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.770880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.770880 (E_RNA) where: Base-Base interactions energy: -189.253 where: short stacking energy: -81.363 Base-Backbone interact. energy: 2.798 local terms energy: -79.316617 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -12.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -322.124507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.124507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.124507 (E_RNA) where: Base-Base interactions energy: -209.519 where: short stacking energy: -108.779 Base-Backbone interact. energy: -1.416 local terms energy: -111.188679 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -30.083 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: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -251.318903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.318903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.318903 (E_RNA) where: Base-Base interactions energy: -150.386 where: short stacking energy: -77.251 Base-Backbone interact. energy: -0.305 local terms energy: -100.628377 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -22.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -178.440637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.440637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.440637 (E_RNA) where: Base-Base interactions energy: -81.824 where: short stacking energy: -62.218 Base-Backbone interact. energy: -0.104 local terms energy: -96.512341 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -17.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -231.348488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.348488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.348488 (E_RNA) where: Base-Base interactions energy: -146.676 where: short stacking energy: -70.078 Base-Backbone interact. energy: -0.430 local terms energy: -84.242071 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -13.373 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -14.930 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: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -189.659271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.659271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.659271 (E_RNA) where: Base-Base interactions energy: -104.343 where: short stacking energy: -46.942 Base-Backbone interact. energy: -0.757 local terms energy: -84.559486 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -12.720 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -9.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -404.537821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.537821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.537821 (E_RNA) where: Base-Base interactions energy: -278.374 where: short stacking energy: -134.593 Base-Backbone interact. energy: 1.390 local terms energy: -127.553105 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -404.233137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.233137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.233137 (E_RNA) where: Base-Base interactions energy: -273.717 where: short stacking energy: -132.217 Base-Backbone interact. energy: -0.454 local terms energy: -130.062201 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -391.034002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.034002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.034002 (E_RNA) where: Base-Base interactions energy: -259.568 where: short stacking energy: -124.550 Base-Backbone interact. energy: -0.421 local terms energy: -131.044342 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -359.044282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.044282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.044282 (E_RNA) where: Base-Base interactions energy: -229.145 where: short stacking energy: -111.295 Base-Backbone interact. energy: -1.429 local terms energy: -128.470329 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -33.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -278.990221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.990221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.990221 (E_RNA) where: Base-Base interactions energy: -172.109 where: short stacking energy: -83.003 Base-Backbone interact. energy: -1.071 local terms energy: -105.810099 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -21.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -313.455354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.455354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.455354 (E_RNA) where: Base-Base interactions energy: -189.845 where: short stacking energy: -100.990 Base-Backbone interact. energy: -0.750 local terms energy: -122.860120 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -31.708 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: 165 Temperature: 1.200000 Total energy: -245.968293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.968293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.968293 (E_RNA) where: Base-Base interactions energy: -155.681 where: short stacking energy: -69.961 Base-Backbone interact. energy: -0.259 local terms energy: -90.027935 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -11.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -232.744631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.744631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.744631 (E_RNA) where: Base-Base interactions energy: -141.402 where: short stacking energy: -85.589 Base-Backbone interact. energy: 1.994 local terms energy: -93.337298 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -15.602 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: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -122.593272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.593272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.593272 (E_RNA) where: Base-Base interactions energy: -43.758 where: short stacking energy: -37.798 Base-Backbone interact. energy: 1.046 local terms energy: -79.881759 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -0.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -171.163611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.163611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.163611 (E_RNA) where: Base-Base interactions energy: -88.548 where: short stacking energy: -43.506 Base-Backbone interact. energy: -0.218 local terms energy: -82.398057 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -6.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -406.509832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.509832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.509832 (E_RNA) where: Base-Base interactions energy: -284.493 where: short stacking energy: -130.580 Base-Backbone interact. energy: -0.198 local terms energy: -121.818715 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -399.104886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.104886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.104886 (E_RNA) where: Base-Base interactions energy: -270.512 where: short stacking energy: -124.682 Base-Backbone interact. energy: 2.154 local terms energy: -130.747300 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -21.777 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: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -371.899010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.899010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.899010 (E_RNA) where: Base-Base interactions energy: -251.942 where: short stacking energy: -132.124 Base-Backbone interact. energy: -0.635 local terms energy: -119.321372 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -386.117740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.117740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.117740 (E_RNA) where: Base-Base interactions energy: -253.985 where: short stacking energy: -130.224 Base-Backbone interact. energy: -1.089 local terms energy: -131.044128 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -42.882 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: 166 Temperature: 1.100000 Total energy: -324.556090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.556090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.556090 (E_RNA) where: Base-Base interactions energy: -210.219 where: short stacking energy: -109.219 Base-Backbone interact. energy: -0.084 local terms energy: -114.252997 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -29.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -296.219092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.219092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.219092 (E_RNA) where: Base-Base interactions energy: -193.888 where: short stacking energy: -84.024 Base-Backbone interact. energy: -0.352 local terms energy: -101.979755 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -19.310 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: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -226.979851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.979851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.979851 (E_RNA) where: Base-Base interactions energy: -150.401 where: short stacking energy: -69.222 Base-Backbone interact. energy: -0.015 local terms energy: -76.564698 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -10.002 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: 166 Temperature: 1.250000 Total energy: -223.602599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.602599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.602599 (E_RNA) where: Base-Base interactions energy: -148.525 where: short stacking energy: -71.194 Base-Backbone interact. energy: -0.168 local terms energy: -74.909604 where: bonds (distance) C4'-P energy: -10.497 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -13.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -125.039191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.039191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.039191 (E_RNA) where: Base-Base interactions energy: -53.369 where: short stacking energy: -36.713 Base-Backbone interact. energy: -0.353 local terms energy: -71.317465 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -0.556 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: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -133.041538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.041538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.041538 (E_RNA) where: Base-Base interactions energy: -51.544 where: short stacking energy: -49.209 Base-Backbone interact. energy: 0.110 local terms energy: -81.607567 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -1.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -408.508376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.508376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.508376 (E_RNA) where: Base-Base interactions energy: -284.666 where: short stacking energy: -138.306 Base-Backbone interact. energy: 0.144 local terms energy: -123.987137 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -30.910 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: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -409.180429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.180429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.180429 (E_RNA) where: Base-Base interactions energy: -278.339 where: short stacking energy: -128.343 Base-Backbone interact. energy: -0.000 local terms energy: -130.841379 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -366.191291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.191291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.191291 (E_RNA) where: Base-Base interactions energy: -251.076 where: short stacking energy: -127.454 Base-Backbone interact. energy: -0.004 local terms energy: -115.110934 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -13.046 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: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -337.824860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.824860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.824860 (E_RNA) where: Base-Base interactions energy: -217.615 where: short stacking energy: -118.830 Base-Backbone interact. energy: -0.071 local terms energy: -120.139121 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -32.669 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: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -354.798052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.798052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.798052 (E_RNA) where: Base-Base interactions energy: -235.434 where: short stacking energy: -108.108 Base-Backbone interact. energy: -0.001 local terms energy: -119.362488 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -32.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -264.627833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.627833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.627833 (E_RNA) where: Base-Base interactions energy: -168.011 where: short stacking energy: -75.046 Base-Backbone interact. energy: -0.229 local terms energy: -96.387058 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -11.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -218.554501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.554501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.554501 (E_RNA) where: Base-Base interactions energy: -137.885 where: short stacking energy: -76.873 Base-Backbone interact. energy: -0.904 local terms energy: -79.765094 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -10.162 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: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -146.409018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.409018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.409018 (E_RNA) where: Base-Base interactions energy: -70.398 where: short stacking energy: -53.689 Base-Backbone interact. energy: 0.473 local terms energy: -76.483669 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -0.854 tors. eta vs tors. theta energy: -6.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -222.165252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.165252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.165252 (E_RNA) where: Base-Base interactions energy: -132.260 where: short stacking energy: -64.135 Base-Backbone interact. energy: -0.356 local terms energy: -89.548555 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -15.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -132.673257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.673257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.673257 (E_RNA) where: Base-Base interactions energy: -47.712 where: short stacking energy: -47.712 Base-Backbone interact. energy: -0.251 local terms energy: -84.709891 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -9.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -408.319346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.319346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.319346 (E_RNA) where: Base-Base interactions energy: -274.393 where: short stacking energy: -125.589 Base-Backbone interact. energy: 0.485 local terms energy: -134.411396 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -34.241 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: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -395.924880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.924880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.924880 (E_RNA) where: Base-Base interactions energy: -280.385 where: short stacking energy: -127.110 Base-Backbone interact. energy: -1.173 local terms energy: -114.366486 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -357.216068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.216068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.216068 (E_RNA) where: Base-Base interactions energy: -243.954 where: short stacking energy: -121.513 Base-Backbone interact. energy: -0.027 local terms energy: -113.235330 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -32.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -333.990450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.990450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.990450 (E_RNA) where: Base-Base interactions energy: -225.114 where: short stacking energy: -112.288 Base-Backbone interact. energy: -0.433 local terms energy: -108.442872 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -25.933 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: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -365.388542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.388542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.388542 (E_RNA) where: Base-Base interactions energy: -240.288 where: short stacking energy: -119.226 Base-Backbone interact. energy: -0.032 local terms energy: -125.068192 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -264.929529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.929529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.929529 (E_RNA) where: Base-Base interactions energy: -155.071 where: short stacking energy: -100.360 Base-Backbone interact. energy: -1.565 local terms energy: -108.293948 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -21.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -229.185954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.185954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.185954 (E_RNA) where: Base-Base interactions energy: -137.510 where: short stacking energy: -64.848 Base-Backbone interact. energy: -0.882 local terms energy: -90.793346 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -6.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -136.947268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.947268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.947268 (E_RNA) where: Base-Base interactions energy: -61.956 where: short stacking energy: -57.818 Base-Backbone interact. energy: -0.653 local terms energy: -74.337686 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -2.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -232.707339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.707339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.707339 (E_RNA) where: Base-Base interactions energy: -149.213 where: short stacking energy: -72.937 Base-Backbone interact. energy: -0.063 local terms energy: -83.431219 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -12.823 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: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -116.986047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.986047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.986047 (E_RNA) where: Base-Base interactions energy: -41.903 where: short stacking energy: -38.166 Base-Backbone interact. energy: -0.499 local terms energy: -74.583622 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -10.502 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -4.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -410.014000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.014000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.014000 (E_RNA) where: Base-Base interactions energy: -276.848 where: short stacking energy: -122.923 Base-Backbone interact. energy: -0.574 local terms energy: -132.591301 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -406.763641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.763641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.763641 (E_RNA) where: Base-Base interactions energy: -275.171 where: short stacking energy: -131.985 Base-Backbone interact. energy: -0.069 local terms energy: -131.523389 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -36.234 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: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -366.012801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.012801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.012801 (E_RNA) where: Base-Base interactions energy: -240.502 where: short stacking energy: -110.688 Base-Backbone interact. energy: -0.108 local terms energy: -125.403639 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -28.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -356.653611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.653611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.653611 (E_RNA) where: Base-Base interactions energy: -234.072 where: short stacking energy: -106.909 Base-Backbone interact. energy: -0.297 local terms energy: -122.284599 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -29.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -305.297785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.297785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.297785 (E_RNA) where: Base-Base interactions energy: -206.674 where: short stacking energy: -108.461 Base-Backbone interact. energy: -0.085 local terms energy: -98.538931 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -28.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -247.292482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.292482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.292482 (E_RNA) where: Base-Base interactions energy: -158.307 where: short stacking energy: -78.920 Base-Backbone interact. energy: -1.991 local terms energy: -86.994980 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -12.846 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: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -245.649533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.649533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.649533 (E_RNA) where: Base-Base interactions energy: -169.926 where: short stacking energy: -74.153 Base-Backbone interact. energy: -0.807 local terms energy: -74.916464 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -13.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -229.409371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.409371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.409371 (E_RNA) where: Base-Base interactions energy: -134.570 where: short stacking energy: -58.929 Base-Backbone interact. energy: -0.172 local terms energy: -94.666722 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -11.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -153.221778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.221778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.221778 (E_RNA) where: Base-Base interactions energy: -82.455 where: short stacking energy: -55.299 Base-Backbone interact. energy: 0.361 local terms energy: -71.127241 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -4.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -129.393074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.393074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.393074 (E_RNA) where: Base-Base interactions energy: -42.652 where: short stacking energy: -42.652 Base-Backbone interact. energy: -0.073 local terms energy: -86.668303 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -7.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -401.491263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.491263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.491263 (E_RNA) where: Base-Base interactions energy: -266.375 where: short stacking energy: -123.095 Base-Backbone interact. energy: -0.002 local terms energy: -135.113891 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -35.471 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: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -400.105381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.105381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.105381 (E_RNA) where: Base-Base interactions energy: -267.285 where: short stacking energy: -121.310 Base-Backbone interact. energy: -0.041 local terms energy: -132.779832 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -36.880 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: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -348.941944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.941944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.941944 (E_RNA) where: Base-Base interactions energy: -229.550 where: short stacking energy: -107.818 Base-Backbone interact. energy: -0.698 local terms energy: -118.693699 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -21.618 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: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -365.528225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.528225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.528225 (E_RNA) where: Base-Base interactions energy: -244.913 where: short stacking energy: -122.713 Base-Backbone interact. energy: -0.072 local terms energy: -120.543644 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -32.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -307.977995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.977995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.977995 (E_RNA) where: Base-Base interactions energy: -200.142 where: short stacking energy: -100.042 Base-Backbone interact. energy: -0.635 local terms energy: -107.200782 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -29.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -262.789170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.789170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.789170 (E_RNA) where: Base-Base interactions energy: -160.741 where: short stacking energy: -94.596 Base-Backbone interact. energy: -0.053 local terms energy: -101.995114 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -27.334 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: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -230.836189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.836189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.836189 (E_RNA) where: Base-Base interactions energy: -143.191 where: short stacking energy: -61.855 Base-Backbone interact. energy: -0.381 local terms energy: -87.264253 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -8.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -225.779603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.779603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.779603 (E_RNA) where: Base-Base interactions energy: -145.990 where: short stacking energy: -70.406 Base-Backbone interact. energy: 0.182 local terms energy: -79.971051 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -11.909 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -10.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -133.514478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.514478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.514478 (E_RNA) where: Base-Base interactions energy: -51.954 where: short stacking energy: -51.954 Base-Backbone interact. energy: -0.287 local terms energy: -81.273723 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -7.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -125.573256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.573256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.573256 (E_RNA) where: Base-Base interactions energy: -41.401 where: short stacking energy: -41.401 Base-Backbone interact. energy: -0.092 local terms energy: -84.080015 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -5.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -410.292548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.292548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.292548 (E_RNA) where: Base-Base interactions energy: -276.626 where: short stacking energy: -122.563 Base-Backbone interact. energy: -0.293 local terms energy: -133.373144 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -34.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -407.307984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.307984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.307984 (E_RNA) where: Base-Base interactions energy: -277.971 where: short stacking energy: -125.308 Base-Backbone interact. energy: -0.563 local terms energy: -128.773896 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -35.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -345.106627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.106627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.106627 (E_RNA) where: Base-Base interactions energy: -229.641 where: short stacking energy: -100.582 Base-Backbone interact. energy: -0.274 local terms energy: -115.191626 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -26.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -356.864120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.864120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.864120 (E_RNA) where: Base-Base interactions energy: -245.336 where: short stacking energy: -120.138 Base-Backbone interact. energy: -0.352 local terms energy: -111.176123 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -10.496 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -31.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -315.864953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.864953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.864953 (E_RNA) where: Base-Base interactions energy: -209.501 where: short stacking energy: -103.888 Base-Backbone interact. energy: -0.005 local terms energy: -106.358903 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -30.531 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: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -242.288940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.288940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.288940 (E_RNA) where: Base-Base interactions energy: -149.918 where: short stacking energy: -70.942 Base-Backbone interact. energy: -0.951 local terms energy: -91.420187 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -17.894 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: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -231.168536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.168536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.168536 (E_RNA) where: Base-Base interactions energy: -134.997 where: short stacking energy: -72.763 Base-Backbone interact. energy: -0.381 local terms energy: -95.790848 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -12.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -227.990171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.990171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.990171 (E_RNA) where: Base-Base interactions energy: -134.066 where: short stacking energy: -66.011 Base-Backbone interact. energy: -0.335 local terms energy: -93.589038 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -9.802 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: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -126.902049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.902049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.902049 (E_RNA) where: Base-Base interactions energy: -56.359 where: short stacking energy: -47.086 Base-Backbone interact. energy: 3.738 local terms energy: -74.280914 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -4.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -126.206199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.206199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.206199 (E_RNA) where: Base-Base interactions energy: -55.573 where: short stacking energy: -44.645 Base-Backbone interact. energy: -0.456 local terms energy: -70.177159 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: 3.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -404.695133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.695133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.695133 (E_RNA) where: Base-Base interactions energy: -263.653 where: short stacking energy: -134.708 Base-Backbone interact. energy: -1.069 local terms energy: -139.973352 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -412.309865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.309865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.309865 (E_RNA) where: Base-Base interactions energy: -284.137 where: short stacking energy: -136.734 Base-Backbone interact. energy: -0.010 local terms energy: -128.163139 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -35.088 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: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -364.562689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.562689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.562689 (E_RNA) where: Base-Base interactions energy: -243.236 where: short stacking energy: -117.485 Base-Backbone interact. energy: -0.116 local terms energy: -121.211276 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -29.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -361.359850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.359850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.359850 (E_RNA) where: Base-Base interactions energy: -238.899 where: short stacking energy: -115.863 Base-Backbone interact. energy: -0.003 local terms energy: -122.457774 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -309.206439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.206439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.206439 (E_RNA) where: Base-Base interactions energy: -202.232 where: short stacking energy: -106.885 Base-Backbone interact. energy: -0.415 local terms energy: -106.558957 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -30.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -238.124648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.124648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.124648 (E_RNA) where: Base-Base interactions energy: -146.952 where: short stacking energy: -83.771 Base-Backbone interact. energy: -0.223 local terms energy: -90.949609 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -14.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -244.460588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.460588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.460588 (E_RNA) where: Base-Base interactions energy: -154.308 where: short stacking energy: -86.323 Base-Backbone interact. energy: 0.312 local terms energy: -90.464703 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -17.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -240.409197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.409197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.409197 (E_RNA) where: Base-Base interactions energy: -144.250 where: short stacking energy: -80.648 Base-Backbone interact. energy: -0.327 local terms energy: -95.832068 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -17.618 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: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -134.903363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.903363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.903363 (E_RNA) where: Base-Base interactions energy: -55.426 where: short stacking energy: -54.443 Base-Backbone interact. energy: -0.408 local terms energy: -79.068422 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -9.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -119.010120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.010120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.010120 (E_RNA) where: Base-Base interactions energy: -52.492 where: short stacking energy: -33.685 Base-Backbone interact. energy: -1.429 local terms energy: -65.089022 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -3.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -412.523901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.523901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.523901 (E_RNA) where: Base-Base interactions energy: -284.126 where: short stacking energy: -131.877 Base-Backbone interact. energy: -0.340 local terms energy: -128.058292 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -402.191619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.191619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.191619 (E_RNA) where: Base-Base interactions energy: -282.318 where: short stacking energy: -131.002 Base-Backbone interact. energy: 0.162 local terms energy: -120.036524 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -34.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -368.665716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.665716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.665716 (E_RNA) where: Base-Base interactions energy: -252.010 where: short stacking energy: -122.012 Base-Backbone interact. energy: -0.718 local terms energy: -115.938166 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -358.037894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.037894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.037894 (E_RNA) where: Base-Base interactions energy: -236.336 where: short stacking energy: -119.614 Base-Backbone interact. energy: -0.297 local terms energy: -121.404838 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -322.343391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.343391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.343391 (E_RNA) where: Base-Base interactions energy: -201.307 where: short stacking energy: -106.077 Base-Backbone interact. energy: 0.844 local terms energy: -121.879785 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -30.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -247.617196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.617196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.617196 (E_RNA) where: Base-Base interactions energy: -167.581 where: short stacking energy: -75.535 Base-Backbone interact. energy: 7.332 local terms energy: -87.368558 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -15.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -243.471304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.471304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.471304 (E_RNA) where: Base-Base interactions energy: -145.692 where: short stacking energy: -66.788 Base-Backbone interact. energy: -0.387 local terms energy: -97.392125 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -13.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -224.533684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.533684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.533684 (E_RNA) where: Base-Base interactions energy: -137.290 where: short stacking energy: -54.264 Base-Backbone interact. energy: -2.434 local terms energy: -84.808874 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -6.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -153.813601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.813601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.813601 (E_RNA) where: Base-Base interactions energy: -69.577 where: short stacking energy: -65.003 Base-Backbone interact. energy: -0.163 local terms energy: -84.073818 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -8.906 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: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -138.832316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.832316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.832316 (E_RNA) where: Base-Base interactions energy: -68.976 where: short stacking energy: -43.622 Base-Backbone interact. energy: -0.681 local terms energy: -69.175322 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: 1.013 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: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -405.732768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.732768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.732768 (E_RNA) where: Base-Base interactions energy: -275.571 where: short stacking energy: -126.538 Base-Backbone interact. energy: -0.573 local terms energy: -129.588687 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -33.475 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: 174 Temperature: 0.950000 Total energy: -397.869992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.869992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.869992 (E_RNA) where: Base-Base interactions energy: -269.594 where: short stacking energy: -126.306 Base-Backbone interact. energy: -0.712 local terms energy: -127.563265 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -40.191 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: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -360.536466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.536466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.536466 (E_RNA) where: Base-Base interactions energy: -245.848 where: short stacking energy: -107.250 Base-Backbone interact. energy: -0.240 local terms energy: -114.448653 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -31.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -366.267383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.267383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.267383 (E_RNA) where: Base-Base interactions energy: -242.451 where: short stacking energy: -112.813 Base-Backbone interact. energy: -1.154 local terms energy: -122.662144 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -319.241553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.241553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.241553 (E_RNA) where: Base-Base interactions energy: -213.978 where: short stacking energy: -108.250 Base-Backbone interact. energy: -0.061 local terms energy: -105.202507 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -24.726 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: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -262.785306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.785306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.785306 (E_RNA) where: Base-Base interactions energy: -172.839 where: short stacking energy: -76.761 Base-Backbone interact. energy: -0.472 local terms energy: -89.474259 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -14.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -251.872247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.872247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.872247 (E_RNA) where: Base-Base interactions energy: -156.742 where: short stacking energy: -74.523 Base-Backbone interact. energy: -0.773 local terms energy: -94.357503 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -13.665 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: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -209.446055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.446055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.446055 (E_RNA) where: Base-Base interactions energy: -118.291 where: short stacking energy: -64.585 Base-Backbone interact. energy: -1.409 local terms energy: -89.745973 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -13.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -161.215990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.215990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.215990 (E_RNA) where: Base-Base interactions energy: -93.623 where: short stacking energy: -51.380 Base-Backbone interact. energy: 0.755 local terms energy: -68.347628 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -3.155 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: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -139.622227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.622227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.622227 (E_RNA) where: Base-Base interactions energy: -69.855 where: short stacking energy: -35.248 Base-Backbone interact. energy: 0.449 local terms energy: -70.216513 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: 5.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -411.390474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.390474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.390474 (E_RNA) where: Base-Base interactions energy: -280.712 where: short stacking energy: -134.069 Base-Backbone interact. energy: -0.159 local terms energy: -130.519322 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -407.987924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.987924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.987924 (E_RNA) where: Base-Base interactions energy: -279.345 where: short stacking energy: -126.839 Base-Backbone interact. energy: -0.805 local terms energy: -127.838010 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -358.692422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.692422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.692422 (E_RNA) where: Base-Base interactions energy: -242.696 where: short stacking energy: -127.477 Base-Backbone interact. energy: -0.005 local terms energy: -115.991646 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -358.653231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.653231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.653231 (E_RNA) where: Base-Base interactions energy: -236.800 where: short stacking energy: -111.767 Base-Backbone interact. energy: -0.822 local terms energy: -121.030678 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -30.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -325.812315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.812315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.812315 (E_RNA) where: Base-Base interactions energy: -214.750 where: short stacking energy: -106.197 Base-Backbone interact. energy: -1.090 local terms energy: -109.972468 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -28.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -236.585141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.585141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.585141 (E_RNA) where: Base-Base interactions energy: -147.662 where: short stacking energy: -67.561 Base-Backbone interact. energy: -1.350 local terms energy: -87.572274 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -10.336 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: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -239.239162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.239162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.239162 (E_RNA) where: Base-Base interactions energy: -151.086 where: short stacking energy: -85.051 Base-Backbone interact. energy: -0.579 local terms energy: -87.574180 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -12.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -141.666455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.666455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.666455 (E_RNA) where: Base-Base interactions energy: -58.542 where: short stacking energy: -57.359 Base-Backbone interact. energy: -0.634 local terms energy: -82.490632 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -10.090 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: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -215.980472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.980472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.980472 (E_RNA) where: Base-Base interactions energy: -129.249 where: short stacking energy: -64.529 Base-Backbone interact. energy: -0.616 local terms energy: -86.115691 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -15.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -120.223274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.223274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.223274 (E_RNA) where: Base-Base interactions energy: -44.451 where: short stacking energy: -43.384 Base-Backbone interact. energy: -0.295 local terms energy: -75.477690 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -2.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -401.195675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.195675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.195675 (E_RNA) where: Base-Base interactions energy: -280.150 where: short stacking energy: -127.101 Base-Backbone interact. energy: -0.239 local terms energy: -120.806242 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -33.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -409.870589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.870589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.870589 (E_RNA) where: Base-Base interactions energy: -273.473 where: short stacking energy: -134.332 Base-Backbone interact. energy: -0.032 local terms energy: -136.365359 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -37.292 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: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -364.390990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.390990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.390990 (E_RNA) where: Base-Base interactions energy: -235.627 where: short stacking energy: -111.861 Base-Backbone interact. energy: -0.640 local terms energy: -128.123823 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -32.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -366.153657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.153657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.153657 (E_RNA) where: Base-Base interactions energy: -250.357 where: short stacking energy: -125.661 Base-Backbone interact. energy: 0.454 local terms energy: -116.250803 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -324.255548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.255548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.255548 (E_RNA) where: Base-Base interactions energy: -210.209 where: short stacking energy: -108.637 Base-Backbone interact. energy: 0.842 local terms energy: -114.888606 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -32.224 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: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -240.699880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.699880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.699880 (E_RNA) where: Base-Base interactions energy: -142.223 where: short stacking energy: -85.531 Base-Backbone interact. energy: 0.093 local terms energy: -98.570647 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -16.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -231.861660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.861660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.861660 (E_RNA) where: Base-Base interactions energy: -128.348 where: short stacking energy: -64.096 Base-Backbone interact. energy: -0.160 local terms energy: -103.353715 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -11.531 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: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -142.637049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.637049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.637049 (E_RNA) where: Base-Base interactions energy: -61.925 where: short stacking energy: -42.712 Base-Backbone interact. energy: 0.132 local terms energy: -80.843430 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -2.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -233.572860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.572860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.572860 (E_RNA) where: Base-Base interactions energy: -137.502 where: short stacking energy: -75.088 Base-Backbone interact. energy: -0.327 local terms energy: -95.744431 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -15.192 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: 176 Temperature: 1.350000 Total energy: -116.581410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.581410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.581410 (E_RNA) where: Base-Base interactions energy: -36.344 where: short stacking energy: -34.160 Base-Backbone interact. energy: 0.311 local terms energy: -80.548302 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: 2.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -401.535916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.535916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.535916 (E_RNA) where: Base-Base interactions energy: -268.672 where: short stacking energy: -124.493 Base-Backbone interact. energy: -0.291 local terms energy: -132.572059 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -36.080 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: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -397.271880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.271880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.271880 (E_RNA) where: Base-Base interactions energy: -270.667 where: short stacking energy: -129.491 Base-Backbone interact. energy: -0.218 local terms energy: -126.387383 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -357.140731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.140731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.140731 (E_RNA) where: Base-Base interactions energy: -239.798 where: short stacking energy: -114.565 Base-Backbone interact. energy: -0.488 local terms energy: -116.854664 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -32.801 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: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -355.146181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.146181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.146181 (E_RNA) where: Base-Base interactions energy: -236.764 where: short stacking energy: -107.866 Base-Backbone interact. energy: -1.240 local terms energy: -117.142485 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -25.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -310.999881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.999881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.999881 (E_RNA) where: Base-Base interactions energy: -197.540 where: short stacking energy: -108.467 Base-Backbone interact. energy: -0.349 local terms energy: -113.111030 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -28.028 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: 177 Temperature: 1.150000 Total energy: -246.143358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.143358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.143358 (E_RNA) where: Base-Base interactions energy: -157.785 where: short stacking energy: -81.378 Base-Backbone interact. energy: -0.302 local terms energy: -88.056294 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -10.260 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: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -251.472565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.472565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.472565 (E_RNA) where: Base-Base interactions energy: -158.325 where: short stacking energy: -73.752 Base-Backbone interact. energy: 1.152 local terms energy: -94.299605 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -10.236 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: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -258.717632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.717632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.717632 (E_RNA) where: Base-Base interactions energy: -168.155 where: short stacking energy: -74.542 Base-Backbone interact. energy: -0.611 local terms energy: -89.951846 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -13.865 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: 177 Temperature: 1.300000 Total energy: -125.309664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.309664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.309664 (E_RNA) where: Base-Base interactions energy: -43.593 where: short stacking energy: -40.518 Base-Backbone interact. energy: -0.002 local terms energy: -81.714645 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -0.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -124.508928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.508928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.508928 (E_RNA) where: Base-Base interactions energy: -51.029 where: short stacking energy: -48.093 Base-Backbone interact. energy: -0.261 local terms energy: -73.219292 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -3.513 tors. eta vs tors. theta energy: -5.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -409.681311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.681311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.681311 (E_RNA) where: Base-Base interactions energy: -275.032 where: short stacking energy: -126.981 Base-Backbone interact. energy: -0.110 local terms energy: -134.540246 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -17.283 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: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -399.052253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.052253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.052253 (E_RNA) where: Base-Base interactions energy: -271.746 where: short stacking energy: -131.980 Base-Backbone interact. energy: 0.831 local terms energy: -128.137359 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -21.967 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: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -373.808309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.808309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.808309 (E_RNA) where: Base-Base interactions energy: -260.542 where: short stacking energy: -131.432 Base-Backbone interact. energy: -0.526 local terms energy: -112.740274 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -30.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -352.526662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.526662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.526662 (E_RNA) where: Base-Base interactions energy: -234.306 where: short stacking energy: -113.156 Base-Backbone interact. energy: -0.119 local terms energy: -118.101662 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -30.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -291.868287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.868287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.868287 (E_RNA) where: Base-Base interactions energy: -189.474 where: short stacking energy: -90.995 Base-Backbone interact. energy: -0.249 local terms energy: -102.145225 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -22.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -236.699378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.699378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.699378 (E_RNA) where: Base-Base interactions energy: -149.751 where: short stacking energy: -68.285 Base-Backbone interact. energy: -0.464 local terms energy: -86.484476 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -13.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -256.029913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.029913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.029913 (E_RNA) where: Base-Base interactions energy: -158.833 where: short stacking energy: -91.108 Base-Backbone interact. energy: -1.242 local terms energy: -95.955367 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -19.619 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: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -228.930863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.930863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.930863 (E_RNA) where: Base-Base interactions energy: -157.866 where: short stacking energy: -68.333 Base-Backbone interact. energy: -0.271 local terms energy: -70.793633 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -12.959 flat angles P-C4'-P energy: -6.744 tors. eta vs tors. theta energy: -4.349 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: 178 Temperature: 1.300000 Total energy: -122.407901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.407901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.407901 (E_RNA) where: Base-Base interactions energy: -38.254 where: short stacking energy: -38.206 Base-Backbone interact. energy: -0.788 local terms energy: -83.365799 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -14.111 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: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -132.373689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.373689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.373689 (E_RNA) where: Base-Base interactions energy: -55.385 where: short stacking energy: -55.327 Base-Backbone interact. energy: -0.159 local terms energy: -76.829857 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -3.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -400.119546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.119546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.119546 (E_RNA) where: Base-Base interactions energy: -273.306 where: short stacking energy: -128.786 Base-Backbone interact. energy: -0.741 local terms energy: -126.073022 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -35.034 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: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -370.892783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.892783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.892783 (E_RNA) where: Base-Base interactions energy: -251.184 where: short stacking energy: -119.087 Base-Backbone interact. energy: -0.673 local terms energy: -119.035602 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -396.622860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.622860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.622860 (E_RNA) where: Base-Base interactions energy: -275.419 where: short stacking energy: -119.080 Base-Backbone interact. energy: -0.224 local terms energy: -120.979922 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -15.809 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: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -360.082185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.082185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.082185 (E_RNA) where: Base-Base interactions energy: -239.472 where: short stacking energy: -116.129 Base-Backbone interact. energy: -2.279 local terms energy: -118.331200 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -30.535 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: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -293.051659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.051659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.051659 (E_RNA) where: Base-Base interactions energy: -179.308 where: short stacking energy: -99.490 Base-Backbone interact. energy: -1.101 local terms energy: -112.642016 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -25.268 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: 179 Temperature: 1.150000 Total energy: -254.577854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.577854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.577854 (E_RNA) where: Base-Base interactions energy: -174.058 where: short stacking energy: -73.601 Base-Backbone interact. energy: 0.146 local terms energy: -80.666001 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -12.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -248.963778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.963778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.963778 (E_RNA) where: Base-Base interactions energy: -158.825 where: short stacking energy: -91.695 Base-Backbone interact. energy: -0.340 local terms energy: -89.798335 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -18.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -232.790652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.790652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.790652 (E_RNA) where: Base-Base interactions energy: -147.106 where: short stacking energy: -72.473 Base-Backbone interact. energy: -0.150 local terms energy: -85.535022 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -12.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -121.384662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.384662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.384662 (E_RNA) where: Base-Base interactions energy: -40.418 where: short stacking energy: -40.418 Base-Backbone interact. energy: -0.047 local terms energy: -80.919335 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -6.132 tors. eta vs tors. theta energy: -10.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -126.898718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.898718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.898718 (E_RNA) where: Base-Base interactions energy: -57.424 where: short stacking energy: -54.817 Base-Backbone interact. energy: -0.893 local terms energy: -68.581222 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: 2.760 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: 180 Temperature: 0.900000 Total energy: -396.037598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.037598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.037598 (E_RNA) where: Base-Base interactions energy: -270.165 where: short stacking energy: -126.889 Base-Backbone interact. energy: -1.056 local terms energy: -124.816975 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -29.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -400.439929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.439929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.439929 (E_RNA) where: Base-Base interactions energy: -275.276 where: short stacking energy: -131.374 Base-Backbone interact. energy: -0.559 local terms energy: -124.605452 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -403.172239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.172239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.172239 (E_RNA) where: Base-Base interactions energy: -266.017 where: short stacking energy: -137.440 Base-Backbone interact. energy: -0.825 local terms energy: -136.329867 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -21.227 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: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -354.012633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.012633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.012633 (E_RNA) where: Base-Base interactions energy: -228.073 where: short stacking energy: -104.280 Base-Backbone interact. energy: -0.132 local terms energy: -125.807157 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -17.494 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: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -295.986124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.986124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.986124 (E_RNA) where: Base-Base interactions energy: -196.484 where: short stacking energy: -111.468 Base-Backbone interact. energy: -1.970 local terms energy: -97.532427 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -25.246 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: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -258.036266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.036266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.036266 (E_RNA) where: Base-Base interactions energy: -159.545 where: short stacking energy: -85.440 Base-Backbone interact. energy: -1.465 local terms energy: -97.026521 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -17.686 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: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -233.645917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.645917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.645917 (E_RNA) where: Base-Base interactions energy: -140.319 where: short stacking energy: -79.083 Base-Backbone interact. energy: -0.173 local terms energy: -93.154457 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -16.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -232.406861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.406861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.406861 (E_RNA) where: Base-Base interactions energy: -141.621 where: short stacking energy: -63.256 Base-Backbone interact. energy: 0.166 local terms energy: -90.951600 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -140.926353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.926353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.926353 (E_RNA) where: Base-Base interactions energy: -52.743 where: short stacking energy: -49.355 Base-Backbone interact. energy: 0.863 local terms energy: -89.046401 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -10.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -120.373260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.373260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.373260 (E_RNA) where: Base-Base interactions energy: -48.985 where: short stacking energy: -39.108 Base-Backbone interact. energy: 1.922 local terms energy: -73.309463 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -7.565 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: 181 Temperature: 0.900000 Total energy: -386.928610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.928610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.928610 (E_RNA) where: Base-Base interactions energy: -254.263 where: short stacking energy: -125.978 Base-Backbone interact. energy: -0.845 local terms energy: -131.820045 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -397.151550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.151550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.151550 (E_RNA) where: Base-Base interactions energy: -268.423 where: short stacking energy: -117.513 Base-Backbone interact. energy: -0.481 local terms energy: -128.247383 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -21.918 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: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -392.261640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.261640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.261640 (E_RNA) where: Base-Base interactions energy: -268.874 where: short stacking energy: -132.681 Base-Backbone interact. energy: 0.535 local terms energy: -123.922956 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -360.491908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.491908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.491908 (E_RNA) where: Base-Base interactions energy: -238.761 where: short stacking energy: -104.543 Base-Backbone interact. energy: -0.010 local terms energy: -121.720917 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -290.082952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.082952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.082952 (E_RNA) where: Base-Base interactions energy: -183.815 where: short stacking energy: -99.933 Base-Backbone interact. energy: 0.392 local terms energy: -106.660327 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -25.573 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: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -252.099120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.099120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.099120 (E_RNA) where: Base-Base interactions energy: -153.791 where: short stacking energy: -67.334 Base-Backbone interact. energy: -0.265 local terms energy: -98.042784 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -9.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -253.436878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.436878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.436878 (E_RNA) where: Base-Base interactions energy: -167.399 where: short stacking energy: -80.574 Base-Backbone interact. energy: -0.139 local terms energy: -85.898580 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -15.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -228.047217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.047217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.047217 (E_RNA) where: Base-Base interactions energy: -144.113 where: short stacking energy: -76.311 Base-Backbone interact. energy: -0.648 local terms energy: -83.286181 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -17.094 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: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -134.197315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.197315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.197315 (E_RNA) where: Base-Base interactions energy: -47.255 where: short stacking energy: -46.778 Base-Backbone interact. energy: -0.190 local terms energy: -86.752931 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -5.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -123.320047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.320047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.320047 (E_RNA) where: Base-Base interactions energy: -51.255 where: short stacking energy: -46.020 Base-Backbone interact. energy: -1.264 local terms energy: -70.800456 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -5.160 tors. eta vs tors. theta energy: -5.173 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: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -407.614172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.614172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.614172 (E_RNA) where: Base-Base interactions energy: -279.680 where: short stacking energy: -137.871 Base-Backbone interact. energy: -0.160 local terms energy: -127.774574 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -36.267 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: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -390.426366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.426366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.426366 (E_RNA) where: Base-Base interactions energy: -260.236 where: short stacking energy: -126.657 Base-Backbone interact. energy: 0.451 local terms energy: -130.640910 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -399.956247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.956247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.956247 (E_RNA) where: Base-Base interactions energy: -280.787 where: short stacking energy: -138.328 Base-Backbone interact. energy: -0.029 local terms energy: -119.139422 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -20.507 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: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -376.867353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.867353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.867353 (E_RNA) where: Base-Base interactions energy: -253.264 where: short stacking energy: -129.197 Base-Backbone interact. energy: -0.001 local terms energy: -123.602969 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -36.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -299.441972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.441972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.441972 (E_RNA) where: Base-Base interactions energy: -189.294 where: short stacking energy: -94.112 Base-Backbone interact. energy: -0.835 local terms energy: -109.313058 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -28.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -255.239220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.239220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.239220 (E_RNA) where: Base-Base interactions energy: -159.710 where: short stacking energy: -74.112 Base-Backbone interact. energy: -0.147 local terms energy: -95.382952 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -18.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -219.842799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.842799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.842799 (E_RNA) where: Base-Base interactions energy: -139.826 where: short stacking energy: -57.994 Base-Backbone interact. energy: -0.329 local terms energy: -79.687482 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -6.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -233.404673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.404673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.404673 (E_RNA) where: Base-Base interactions energy: -151.395 where: short stacking energy: -77.538 Base-Backbone interact. energy: -0.055 local terms energy: -81.955062 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -16.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -127.643045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.643045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.643045 (E_RNA) where: Base-Base interactions energy: -51.304 where: short stacking energy: -34.317 Base-Backbone interact. energy: -0.491 local terms energy: -75.848662 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -5.526 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: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -121.228082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.228082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.228082 (E_RNA) where: Base-Base interactions energy: -48.777 where: short stacking energy: -48.292 Base-Backbone interact. energy: -0.044 local terms energy: -72.407341 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -5.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -411.955550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.955550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.955550 (E_RNA) where: Base-Base interactions energy: -283.721 where: short stacking energy: -133.696 Base-Backbone interact. energy: -1.006 local terms energy: -127.229245 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -19.049 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: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -406.327719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.327719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.327719 (E_RNA) where: Base-Base interactions energy: -281.596 where: short stacking energy: -130.844 Base-Backbone interact. energy: -0.612 local terms energy: -124.119157 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -35.511 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: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -383.455663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.455663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.455663 (E_RNA) where: Base-Base interactions energy: -258.916 where: short stacking energy: -132.292 Base-Backbone interact. energy: -0.439 local terms energy: -124.100793 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -15.560 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: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -353.829753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.829753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.829753 (E_RNA) where: Base-Base interactions energy: -249.345 where: short stacking energy: -106.196 Base-Backbone interact. energy: -0.256 local terms energy: -104.228460 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -25.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -277.082507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.082507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.082507 (E_RNA) where: Base-Base interactions energy: -178.569 where: short stacking energy: -97.222 Base-Backbone interact. energy: -0.181 local terms energy: -98.333380 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -18.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -235.424104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.424104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.424104 (E_RNA) where: Base-Base interactions energy: -150.566 where: short stacking energy: -67.478 Base-Backbone interact. energy: 0.082 local terms energy: -84.939745 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -11.743 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: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -230.834393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.834393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.834393 (E_RNA) where: Base-Base interactions energy: -136.014 where: short stacking energy: -67.428 Base-Backbone interact. energy: 1.825 local terms energy: -96.644722 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -14.804 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: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -206.827555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.827555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.827555 (E_RNA) where: Base-Base interactions energy: -131.398 where: short stacking energy: -57.836 Base-Backbone interact. energy: -0.389 local terms energy: -75.039829 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -8.334 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: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -129.728734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.728734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.728734 (E_RNA) where: Base-Base interactions energy: -54.831 where: short stacking energy: -42.294 Base-Backbone interact. energy: 0.907 local terms energy: -75.804015 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -19.365 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: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -131.310933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.310933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.310933 (E_RNA) where: Base-Base interactions energy: -53.465 where: short stacking energy: -50.599 Base-Backbone interact. energy: -0.307 local terms energy: -77.539054 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -5.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -412.769503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.769503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.769503 (E_RNA) where: Base-Base interactions energy: -275.565 where: short stacking energy: -138.079 Base-Backbone interact. energy: -0.679 local terms energy: -136.525093 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -396.930638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.930638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.930638 (E_RNA) where: Base-Base interactions energy: -269.212 where: short stacking energy: -136.182 Base-Backbone interact. energy: -0.579 local terms energy: -127.140008 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -387.582061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.582061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.582061 (E_RNA) where: Base-Base interactions energy: -257.685 where: short stacking energy: -135.206 Base-Backbone interact. energy: -0.002 local terms energy: -129.894451 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -360.733920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.733920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.733920 (E_RNA) where: Base-Base interactions energy: -248.753 where: short stacking energy: -110.922 Base-Backbone interact. energy: -0.493 local terms energy: -111.487906 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -14.115 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -30.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -309.389748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.389748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.389748 (E_RNA) where: Base-Base interactions energy: -193.764 where: short stacking energy: -104.583 Base-Backbone interact. energy: 0.070 local terms energy: -115.695230 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -29.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -243.300957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.300957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.300957 (E_RNA) where: Base-Base interactions energy: -154.214 where: short stacking energy: -73.098 Base-Backbone interact. energy: -0.241 local terms energy: -88.845402 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -16.022 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: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -222.891732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.891732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.891732 (E_RNA) where: Base-Base interactions energy: -133.815 where: short stacking energy: -73.434 Base-Backbone interact. energy: -0.534 local terms energy: -88.541947 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -12.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -222.553105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.553105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.553105 (E_RNA) where: Base-Base interactions energy: -138.277 where: short stacking energy: -73.674 Base-Backbone interact. energy: -0.550 local terms energy: -83.725891 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -12.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -132.746605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.746605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.746605 (E_RNA) where: Base-Base interactions energy: -46.291 where: short stacking energy: -43.456 Base-Backbone interact. energy: -0.357 local terms energy: -86.098600 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -6.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -124.643380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.643380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.643380 (E_RNA) where: Base-Base interactions energy: -47.322 where: short stacking energy: -45.498 Base-Backbone interact. energy: -0.038 local terms energy: -77.283356 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -7.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -412.004684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.004684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.004684 (E_RNA) where: Base-Base interactions energy: -277.147 where: short stacking energy: -138.087 Base-Backbone interact. energy: -0.297 local terms energy: -134.559995 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -394.345244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.345244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.345244 (E_RNA) where: Base-Base interactions energy: -256.386 where: short stacking energy: -133.532 Base-Backbone interact. energy: -2.930 local terms energy: -135.028812 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -36.441 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: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -379.371110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.371110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.371110 (E_RNA) where: Base-Base interactions energy: -246.982 where: short stacking energy: -109.037 Base-Backbone interact. energy: -0.834 local terms energy: -131.555833 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -361.154518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.154518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.154518 (E_RNA) where: Base-Base interactions energy: -237.743 where: short stacking energy: -116.504 Base-Backbone interact. energy: 0.947 local terms energy: -124.358189 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -325.064022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.064022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.064022 (E_RNA) where: Base-Base interactions energy: -202.046 where: short stacking energy: -101.149 Base-Backbone interact. energy: -1.407 local terms energy: -121.611426 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -28.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -241.183103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.183103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.183103 (E_RNA) where: Base-Base interactions energy: -143.262 where: short stacking energy: -71.830 Base-Backbone interact. energy: -0.145 local terms energy: -97.776326 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -14.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -228.479118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.479118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.479118 (E_RNA) where: Base-Base interactions energy: -143.244 where: short stacking energy: -70.311 Base-Backbone interact. energy: -0.609 local terms energy: -84.626903 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -13.202 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: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -236.004866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.004866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.004866 (E_RNA) where: Base-Base interactions energy: -148.556 where: short stacking energy: -82.795 Base-Backbone interact. energy: -0.240 local terms energy: -87.208577 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -16.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -126.190469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.190469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.190469 (E_RNA) where: Base-Base interactions energy: -53.448 where: short stacking energy: -51.951 Base-Backbone interact. energy: -0.101 local terms energy: -72.641668 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -6.826 tors. eta vs tors. theta energy: -9.172 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: 185 Temperature: 1.350000 Total energy: -116.758960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.758960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.758960 (E_RNA) where: Base-Base interactions energy: -40.499 where: short stacking energy: -39.010 Base-Backbone interact. energy: -0.135 local terms energy: -76.125052 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -13.431 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: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -407.918993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.918993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.918993 (E_RNA) where: Base-Base interactions energy: -278.944 where: short stacking energy: -128.470 Base-Backbone interact. energy: -0.276 local terms energy: -128.698526 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -29.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -377.939078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.939078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.939078 (E_RNA) where: Base-Base interactions energy: -255.024 where: short stacking energy: -117.134 Base-Backbone interact. energy: -0.603 local terms energy: -122.312043 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -33.415 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: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -386.016281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.016281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.016281 (E_RNA) where: Base-Base interactions energy: -258.144 where: short stacking energy: -111.037 Base-Backbone interact. energy: -0.835 local terms energy: -127.037391 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -29.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -358.893277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.893277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.893277 (E_RNA) where: Base-Base interactions energy: -236.547 where: short stacking energy: -116.008 Base-Backbone interact. energy: -0.403 local terms energy: -121.942828 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -34.586 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: 186 Temperature: 1.100000 Total energy: -315.709492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.709492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.709492 (E_RNA) where: Base-Base interactions energy: -211.651 where: short stacking energy: -98.033 Base-Backbone interact. energy: -0.532 local terms energy: -103.526565 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -246.095608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.095608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.095608 (E_RNA) where: Base-Base interactions energy: -149.702 where: short stacking energy: -76.561 Base-Backbone interact. energy: -0.305 local terms energy: -96.088931 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -17.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -244.699600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.699600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.699600 (E_RNA) where: Base-Base interactions energy: -155.754 where: short stacking energy: -75.942 Base-Backbone interact. energy: -0.398 local terms energy: -88.547697 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -16.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -225.604365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.604365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.604365 (E_RNA) where: Base-Base interactions energy: -133.331 where: short stacking energy: -61.057 Base-Backbone interact. energy: -0.072 local terms energy: -92.201734 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -14.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -127.894002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.894002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.894002 (E_RNA) where: Base-Base interactions energy: -52.655 where: short stacking energy: -48.519 Base-Backbone interact. energy: -0.216 local terms energy: -75.023901 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -7.152 tors. eta vs tors. theta energy: -6.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -125.940203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.940203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.940203 (E_RNA) where: Base-Base interactions energy: -53.646 where: short stacking energy: -42.890 Base-Backbone interact. energy: -0.326 local terms energy: -71.968080 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -11.081 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: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -411.624159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.624159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.624159 (E_RNA) where: Base-Base interactions energy: -286.001 where: short stacking energy: -127.822 Base-Backbone interact. energy: -0.001 local terms energy: -125.622174 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -376.414023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.414023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.414023 (E_RNA) where: Base-Base interactions energy: -262.043 where: short stacking energy: -120.952 Base-Backbone interact. energy: -0.099 local terms energy: -114.272402 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -379.796931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.796931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.796931 (E_RNA) where: Base-Base interactions energy: -254.812 where: short stacking energy: -131.627 Base-Backbone interact. energy: -0.937 local terms energy: -124.048687 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -33.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -365.390443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.390443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.390443 (E_RNA) where: Base-Base interactions energy: -244.013 where: short stacking energy: -123.956 Base-Backbone interact. energy: 0.027 local terms energy: -121.403843 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -19.322 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: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -317.708887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.708887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.708887 (E_RNA) where: Base-Base interactions energy: -209.858 where: short stacking energy: -104.513 Base-Backbone interact. energy: -0.793 local terms energy: -107.058373 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -32.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -269.941411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.941411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.941411 (E_RNA) where: Base-Base interactions energy: -173.837 where: short stacking energy: -83.427 Base-Backbone interact. energy: -0.273 local terms energy: -95.830904 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -15.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -252.338874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.338874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.338874 (E_RNA) where: Base-Base interactions energy: -152.330 where: short stacking energy: -95.273 Base-Backbone interact. energy: -0.212 local terms energy: -99.797487 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -22.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -227.989757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.989757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.989757 (E_RNA) where: Base-Base interactions energy: -142.939 where: short stacking energy: -68.798 Base-Backbone interact. energy: -0.628 local terms energy: -84.422508 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -11.805 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: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -153.181375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.181375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.181375 (E_RNA) where: Base-Base interactions energy: -76.963 where: short stacking energy: -44.996 Base-Backbone interact. energy: -0.590 local terms energy: -75.628162 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -3.475 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: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -116.862308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.862308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.862308 (E_RNA) where: Base-Base interactions energy: -36.240 where: short stacking energy: -30.297 Base-Backbone interact. energy: -1.273 local terms energy: -79.349547 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -1.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -401.320830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.320830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.320830 (E_RNA) where: Base-Base interactions energy: -270.544 where: short stacking energy: -122.246 Base-Backbone interact. energy: 0.216 local terms energy: -130.992071 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -31.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -403.927171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.927171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.927171 (E_RNA) where: Base-Base interactions energy: -277.097 where: short stacking energy: -127.098 Base-Backbone interact. energy: -2.554 local terms energy: -124.276070 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -361.635515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.635515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.635515 (E_RNA) where: Base-Base interactions energy: -236.093 where: short stacking energy: -119.557 Base-Backbone interact. energy: -0.135 local terms energy: -125.407582 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -32.586 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: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -365.266797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.266797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.266797 (E_RNA) where: Base-Base interactions energy: -245.334 where: short stacking energy: -115.016 Base-Backbone interact. energy: -0.492 local terms energy: -119.440479 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -17.386 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: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -309.898020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.898020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.898020 (E_RNA) where: Base-Base interactions energy: -190.676 where: short stacking energy: -89.790 Base-Backbone interact. energy: -0.482 local terms energy: -118.739621 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -27.671 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: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -245.044434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.044434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.044434 (E_RNA) where: Base-Base interactions energy: -148.155 where: short stacking energy: -74.458 Base-Backbone interact. energy: -0.177 local terms energy: -96.712969 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -15.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -235.336239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.336239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.336239 (E_RNA) where: Base-Base interactions energy: -143.167 where: short stacking energy: -70.661 Base-Backbone interact. energy: -0.179 local terms energy: -91.990289 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -15.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -222.068423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.068423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.068423 (E_RNA) where: Base-Base interactions energy: -132.236 where: short stacking energy: -62.044 Base-Backbone interact. energy: -0.285 local terms energy: -89.547751 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -13.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -135.557832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.557832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.557832 (E_RNA) where: Base-Base interactions energy: -58.740 where: short stacking energy: -40.380 Base-Backbone interact. energy: 2.227 local terms energy: -79.044062 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: 1.676 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: 188 Temperature: 1.350000 Total energy: -124.268088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.268088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.268088 (E_RNA) where: Base-Base interactions energy: -53.786 where: short stacking energy: -36.633 Base-Backbone interact. energy: -0.393 local terms energy: -70.089184 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: 1.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -401.014837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.014837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.014837 (E_RNA) where: Base-Base interactions energy: -270.613 where: short stacking energy: -124.988 Base-Backbone interact. energy: 0.378 local terms energy: -130.779877 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -31.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -393.837992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.837992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.837992 (E_RNA) where: Base-Base interactions energy: -265.026 where: short stacking energy: -112.969 Base-Backbone interact. energy: -0.345 local terms energy: -128.466775 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -33.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -368.187338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.187338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.187338 (E_RNA) where: Base-Base interactions energy: -246.085 where: short stacking energy: -125.998 Base-Backbone interact. energy: -0.003 local terms energy: -122.098861 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -22.708 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: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -357.936604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.936604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.936604 (E_RNA) where: Base-Base interactions energy: -230.662 where: short stacking energy: -119.491 Base-Backbone interact. energy: -0.004 local terms energy: -127.270129 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -33.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -315.348326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.348326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.348326 (E_RNA) where: Base-Base interactions energy: -214.114 where: short stacking energy: -119.986 Base-Backbone interact. energy: -0.557 local terms energy: -100.677165 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -35.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -245.968510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.968510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.968510 (E_RNA) where: Base-Base interactions energy: -166.341 where: short stacking energy: -78.536 Base-Backbone interact. energy: -1.170 local terms energy: -78.456957 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -16.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -231.695441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.695441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.695441 (E_RNA) where: Base-Base interactions energy: -133.936 where: short stacking energy: -60.885 Base-Backbone interact. energy: -1.143 local terms energy: -96.615800 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -4.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -251.083596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.083596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.083596 (E_RNA) where: Base-Base interactions energy: -157.044 where: short stacking energy: -78.635 Base-Backbone interact. energy: -0.281 local terms energy: -93.758377 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -16.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -131.965861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.965861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.965861 (E_RNA) where: Base-Base interactions energy: -57.796 where: short stacking energy: -43.948 Base-Backbone interact. energy: -0.517 local terms energy: -73.652873 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: -0.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -124.939588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.939588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.939588 (E_RNA) where: Base-Base interactions energy: -50.173 where: short stacking energy: -38.780 Base-Backbone interact. energy: -1.638 local terms energy: -73.128187 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -8.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -398.729259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.729259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.729259 (E_RNA) where: Base-Base interactions energy: -274.385 where: short stacking energy: -118.492 Base-Backbone interact. energy: -0.980 local terms energy: -123.364613 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -30.278 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: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -402.798779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.798779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.798779 (E_RNA) where: Base-Base interactions energy: -280.989 where: short stacking energy: -125.942 Base-Backbone interact. energy: -0.593 local terms energy: -121.216512 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -18.510 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: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -360.944136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.944136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.944136 (E_RNA) where: Base-Base interactions energy: -237.376 where: short stacking energy: -132.750 Base-Backbone interact. energy: -0.007 local terms energy: -123.561026 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -34.103 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: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -369.216745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.216745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.216745 (E_RNA) where: Base-Base interactions energy: -246.991 where: short stacking energy: -131.805 Base-Backbone interact. energy: -0.362 local terms energy: -121.863570 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -319.136591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.136591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.136591 (E_RNA) where: Base-Base interactions energy: -197.209 where: short stacking energy: -100.795 Base-Backbone interact. energy: -1.013 local terms energy: -120.914058 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -27.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -263.422085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.422085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.422085 (E_RNA) where: Base-Base interactions energy: -158.449 where: short stacking energy: -88.780 Base-Backbone interact. energy: -0.476 local terms energy: -104.497212 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -14.278 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: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -231.085320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.085320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.085320 (E_RNA) where: Base-Base interactions energy: -136.317 where: short stacking energy: -58.713 Base-Backbone interact. energy: -1.042 local terms energy: -93.726889 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -14.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -228.013580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.013580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.013580 (E_RNA) where: Base-Base interactions energy: -139.680 where: short stacking energy: -85.061 Base-Backbone interact. energy: -0.218 local terms energy: -88.115536 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -2.843 tors. eta vs tors. theta energy: -17.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -146.525347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.525347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.525347 (E_RNA) where: Base-Base interactions energy: -69.458 where: short stacking energy: -64.146 Base-Backbone interact. energy: -3.016 local terms energy: -74.051198 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -4.888 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: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -130.040950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.040950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.040950 (E_RNA) where: Base-Base interactions energy: -59.971 where: short stacking energy: -56.710 Base-Backbone interact. energy: 3.020 local terms energy: -73.090628 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -1.542 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: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -406.584691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.584691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.584691 (E_RNA) where: Base-Base interactions energy: -286.463 where: short stacking energy: -126.931 Base-Backbone interact. energy: -0.178 local terms energy: -119.943604 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -13.526 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: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -398.628829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.628829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.628829 (E_RNA) where: Base-Base interactions energy: -273.702 where: short stacking energy: -130.169 Base-Backbone interact. energy: -1.138 local terms energy: -123.787959 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -19.111 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: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -370.165754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.165754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.165754 (E_RNA) where: Base-Base interactions energy: -244.605 where: short stacking energy: -128.350 Base-Backbone interact. energy: -0.008 local terms energy: -125.552864 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -367.646083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.646083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.646083 (E_RNA) where: Base-Base interactions energy: -253.969 where: short stacking energy: -126.802 Base-Backbone interact. energy: -0.574 local terms energy: -113.103044 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -313.962974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.962974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.962974 (E_RNA) where: Base-Base interactions energy: -198.879 where: short stacking energy: -108.454 Base-Backbone interact. energy: -0.084 local terms energy: -115.000255 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -16.787 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: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -256.465867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.465867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.465867 (E_RNA) where: Base-Base interactions energy: -159.477 where: short stacking energy: -79.609 Base-Backbone interact. energy: -0.046 local terms energy: -96.942190 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -18.034 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: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -249.787644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.787644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.787644 (E_RNA) where: Base-Base interactions energy: -151.989 where: short stacking energy: -74.264 Base-Backbone interact. energy: -0.339 local terms energy: -97.459600 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -18.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -231.663112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.663112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.663112 (E_RNA) where: Base-Base interactions energy: -147.691 where: short stacking energy: -78.789 Base-Backbone interact. energy: 1.034 local terms energy: -85.006484 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -8.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -134.081883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.081883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.081883 (E_RNA) where: Base-Base interactions energy: -58.788 where: short stacking energy: -44.058 Base-Backbone interact. energy: 4.917 local terms energy: -80.210314 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -3.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -152.006814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.006814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.006814 (E_RNA) where: Base-Base interactions energy: -82.230 where: short stacking energy: -45.538 Base-Backbone interact. energy: 0.031 local terms energy: -69.807712 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -1.498 tors. eta vs tors. theta energy: -1.916 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: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -416.518992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.518992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.518992 (E_RNA) where: Base-Base interactions energy: -285.022 where: short stacking energy: -131.247 Base-Backbone interact. energy: 0.233 local terms energy: -131.730159 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -401.180647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.180647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.180647 (E_RNA) where: Base-Base interactions energy: -270.577 where: short stacking energy: -130.677 Base-Backbone interact. energy: -0.002 local terms energy: -130.601349 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -370.899601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.899601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.899601 (E_RNA) where: Base-Base interactions energy: -245.527 where: short stacking energy: -116.766 Base-Backbone interact. energy: -0.682 local terms energy: -124.690458 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -39.038 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: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -354.875386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.875386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.875386 (E_RNA) where: Base-Base interactions energy: -240.234 where: short stacking energy: -119.318 Base-Backbone interact. energy: -0.045 local terms energy: -114.595928 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -33.699 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: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -289.053616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.053616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.053616 (E_RNA) where: Base-Base interactions energy: -187.911 where: short stacking energy: -107.944 Base-Backbone interact. energy: -1.257 local terms energy: -99.886127 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -13.094 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -19.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -255.151704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.151704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.151704 (E_RNA) where: Base-Base interactions energy: -157.788 where: short stacking energy: -83.341 Base-Backbone interact. energy: -0.459 local terms energy: -96.903940 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -11.134 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: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -242.788077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.788077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.788077 (E_RNA) where: Base-Base interactions energy: -153.278 where: short stacking energy: -77.171 Base-Backbone interact. energy: -0.286 local terms energy: -89.223178 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -18.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -247.157814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.157814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.157814 (E_RNA) where: Base-Base interactions energy: -156.039 where: short stacking energy: -72.733 Base-Backbone interact. energy: -0.395 local terms energy: -90.724404 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -17.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -156.632803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.632803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.632803 (E_RNA) where: Base-Base interactions energy: -80.206 where: short stacking energy: -59.226 Base-Backbone interact. energy: -0.927 local terms energy: -75.500220 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -5.287 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: 192 Temperature: 1.350000 Total energy: -125.853049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.853049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.853049 (E_RNA) where: Base-Base interactions energy: -53.572 where: short stacking energy: -49.521 Base-Backbone interact. energy: 2.391 local terms energy: -74.672656 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -6.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -406.421790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.421790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.421790 (E_RNA) where: Base-Base interactions energy: -275.531 where: short stacking energy: -127.931 Base-Backbone interact. energy: -0.203 local terms energy: -130.687231 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -22.257 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: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -389.989495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.989495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.989495 (E_RNA) where: Base-Base interactions energy: -263.928 where: short stacking energy: -130.619 Base-Backbone interact. energy: -0.137 local terms energy: -125.924996 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -32.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -370.306899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.306899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.306899 (E_RNA) where: Base-Base interactions energy: -248.032 where: short stacking energy: -114.481 Base-Backbone interact. energy: -0.491 local terms energy: -121.783375 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -31.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -360.387694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.387694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.387694 (E_RNA) where: Base-Base interactions energy: -240.944 where: short stacking energy: -122.163 Base-Backbone interact. energy: -0.822 local terms energy: -118.622415 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -17.612 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: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -308.635537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.635537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.635537 (E_RNA) where: Base-Base interactions energy: -206.268 where: short stacking energy: -106.410 Base-Backbone interact. energy: -0.541 local terms energy: -101.826501 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -27.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -251.541540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.541540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.541540 (E_RNA) where: Base-Base interactions energy: -144.619 where: short stacking energy: -79.675 Base-Backbone interact. energy: -0.185 local terms energy: -106.737353 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -12.667 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: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -242.456835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.456835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.456835 (E_RNA) where: Base-Base interactions energy: -150.019 where: short stacking energy: -63.816 Base-Backbone interact. energy: -0.632 local terms energy: -91.805871 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -4.511 tors. eta vs tors. theta energy: -14.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -232.794353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.794353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.794353 (E_RNA) where: Base-Base interactions energy: -144.769 where: short stacking energy: -50.144 Base-Backbone interact. energy: -1.625 local terms energy: -86.400145 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -7.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -131.240806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.240806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.240806 (E_RNA) where: Base-Base interactions energy: -50.469 where: short stacking energy: -48.005 Base-Backbone interact. energy: -0.167 local terms energy: -80.604782 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -4.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -119.856926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.856926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.856926 (E_RNA) where: Base-Base interactions energy: -58.970 where: short stacking energy: -37.051 Base-Backbone interact. energy: -0.309 local terms energy: -60.577430 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -6.506 tors. eta vs tors. theta energy: 4.136 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: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -407.979012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.979012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.979012 (E_RNA) where: Base-Base interactions energy: -276.312 where: short stacking energy: -126.732 Base-Backbone interact. energy: -0.583 local terms energy: -131.083443 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -404.563629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.563629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.563629 (E_RNA) where: Base-Base interactions energy: -270.959 where: short stacking energy: -128.142 Base-Backbone interact. energy: -0.010 local terms energy: -133.594559 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -18.352 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: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -373.133780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.133780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.133780 (E_RNA) where: Base-Base interactions energy: -242.864 where: short stacking energy: -123.476 Base-Backbone interact. energy: -1.023 local terms energy: -129.246403 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -35.819 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: 194 Temperature: 1.050000 Total energy: -348.497416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.497416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.497416 (E_RNA) where: Base-Base interactions energy: -234.101 where: short stacking energy: -103.099 Base-Backbone interact. energy: -0.372 local terms energy: -114.024174 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -27.652 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: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -262.894667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.894667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.894667 (E_RNA) where: Base-Base interactions energy: -162.794 where: short stacking energy: -92.338 Base-Backbone interact. energy: -0.081 local terms energy: -100.019637 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -22.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -313.311647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.311647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.311647 (E_RNA) where: Base-Base interactions energy: -203.547 where: short stacking energy: -108.208 Base-Backbone interact. energy: -0.023 local terms energy: -109.741527 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -29.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -275.386470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.386470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.386470 (E_RNA) where: Base-Base interactions energy: -182.914 where: short stacking energy: -88.906 Base-Backbone interact. energy: -0.613 local terms energy: -91.859286 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -17.510 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: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -215.740499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.740499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.740499 (E_RNA) where: Base-Base interactions energy: -122.743 where: short stacking energy: -58.870 Base-Backbone interact. energy: 0.376 local terms energy: -93.373449 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -10.873 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: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -183.345742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.345742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.345742 (E_RNA) where: Base-Base interactions energy: -98.462 where: short stacking energy: -50.262 Base-Backbone interact. energy: -0.470 local terms energy: -84.413952 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -9.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -113.439980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.439980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.439980 (E_RNA) where: Base-Base interactions energy: -50.699 where: short stacking energy: -43.762 Base-Backbone interact. energy: 2.349 local terms energy: -65.089766 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -10.068 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -0.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -403.250874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.250874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.250874 (E_RNA) where: Base-Base interactions energy: -275.229 where: short stacking energy: -123.000 Base-Backbone interact. energy: -0.002 local terms energy: -128.020180 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -378.926015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.926015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.926015 (E_RNA) where: Base-Base interactions energy: -248.838 where: short stacking energy: -123.228 Base-Backbone interact. energy: -0.886 local terms energy: -129.201817 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -18.736 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: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -404.686293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.686293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.686293 (E_RNA) where: Base-Base interactions energy: -279.741 where: short stacking energy: -135.895 Base-Backbone interact. energy: -0.060 local terms energy: -124.884831 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -365.112628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.112628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.112628 (E_RNA) where: Base-Base interactions energy: -244.165 where: short stacking energy: -115.439 Base-Backbone interact. energy: -0.874 local terms energy: -120.073279 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -31.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -255.658663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.658663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.658663 (E_RNA) where: Base-Base interactions energy: -157.226 where: short stacking energy: -84.114 Base-Backbone interact. energy: 0.210 local terms energy: -98.642125 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -12.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -288.479955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.479955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.479955 (E_RNA) where: Base-Base interactions energy: -191.360 where: short stacking energy: -95.338 Base-Backbone interact. energy: 0.566 local terms energy: -97.686598 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -23.849 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: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -275.477427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.477427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.477427 (E_RNA) where: Base-Base interactions energy: -177.232 where: short stacking energy: -84.939 Base-Backbone interact. energy: 0.273 local terms energy: -98.518609 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -14.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -212.045721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.045721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.045721 (E_RNA) where: Base-Base interactions energy: -129.645 where: short stacking energy: -53.497 Base-Backbone interact. energy: -0.792 local terms energy: -81.608811 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -6.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -237.059282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.059282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.059282 (E_RNA) where: Base-Base interactions energy: -146.052 where: short stacking energy: -66.501 Base-Backbone interact. energy: -0.437 local terms energy: -90.569590 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -11.056 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: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -117.713926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.713926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.713926 (E_RNA) where: Base-Base interactions energy: -46.189 where: short stacking energy: -29.113 Base-Backbone interact. energy: 1.827 local terms energy: -73.351233 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: 1.231 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: 196 Temperature: 0.900000 Total energy: -390.065711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.065711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.065711 (E_RNA) where: Base-Base interactions energy: -265.933 where: short stacking energy: -135.662 Base-Backbone interact. energy: -0.243 local terms energy: -123.890413 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -33.791 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: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -404.099388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.099388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.099388 (E_RNA) where: Base-Base interactions energy: -275.832 where: short stacking energy: -127.273 Base-Backbone interact. energy: 0.080 local terms energy: -128.347551 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -33.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -371.717780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.717780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.717780 (E_RNA) where: Base-Base interactions energy: -234.878 where: short stacking energy: -111.845 Base-Backbone interact. energy: -0.706 local terms energy: -136.133749 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -39.038 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: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -384.326061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.326061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.326061 (E_RNA) where: Base-Base interactions energy: -255.904 where: short stacking energy: -119.999 Base-Backbone interact. energy: -0.087 local terms energy: -128.335458 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -33.562 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: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -311.889680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.889680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.889680 (E_RNA) where: Base-Base interactions energy: -190.513 where: short stacking energy: -98.069 Base-Backbone interact. energy: -0.022 local terms energy: -121.353974 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -26.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -248.435920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.435920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.435920 (E_RNA) where: Base-Base interactions energy: -159.166 where: short stacking energy: -75.384 Base-Backbone interact. energy: 0.741 local terms energy: -90.011310 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -14.318 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: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -218.910230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.910230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.910230 (E_RNA) where: Base-Base interactions energy: -134.123 where: short stacking energy: -79.726 Base-Backbone interact. energy: -0.305 local terms energy: -84.481812 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -14.048 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: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -244.435385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.435385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.435385 (E_RNA) where: Base-Base interactions energy: -150.005 where: short stacking energy: -75.743 Base-Backbone interact. energy: -0.236 local terms energy: -94.194975 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -17.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -214.709563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.709563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.709563 (E_RNA) where: Base-Base interactions energy: -129.135 where: short stacking energy: -45.152 Base-Backbone interact. energy: -1.122 local terms energy: -84.452052 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -6.467 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: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -135.082992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.082992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.082992 (E_RNA) where: Base-Base interactions energy: -66.521 where: short stacking energy: -51.359 Base-Backbone interact. energy: -0.480 local terms energy: -68.082837 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -9.273 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -5.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -391.719444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.719444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.719444 (E_RNA) where: Base-Base interactions energy: -256.077 where: short stacking energy: -139.858 Base-Backbone interact. energy: -0.000 local terms energy: -135.642222 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -376.721775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.721775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.721775 (E_RNA) where: Base-Base interactions energy: -250.990 where: short stacking energy: -126.083 Base-Backbone interact. energy: -0.004 local terms energy: -125.727122 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -393.958547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.958547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.958547 (E_RNA) where: Base-Base interactions energy: -267.056 where: short stacking energy: -121.210 Base-Backbone interact. energy: -0.184 local terms energy: -126.719023 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -35.979 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: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -396.732445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.732445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.732445 (E_RNA) where: Base-Base interactions energy: -272.802 where: short stacking energy: -117.556 Base-Backbone interact. energy: -0.000 local terms energy: -123.929793 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -289.297688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.297688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.297688 (E_RNA) where: Base-Base interactions energy: -190.260 where: short stacking energy: -96.526 Base-Backbone interact. energy: -0.077 local terms energy: -98.960605 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -19.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -253.266590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.266590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.266590 (E_RNA) where: Base-Base interactions energy: -153.160 where: short stacking energy: -70.655 Base-Backbone interact. energy: -0.621 local terms energy: -99.485927 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -17.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -231.935001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.935001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.935001 (E_RNA) where: Base-Base interactions energy: -135.003 where: short stacking energy: -77.275 Base-Backbone interact. energy: 0.054 local terms energy: -96.985747 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -22.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -223.249277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.249277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.249277 (E_RNA) where: Base-Base interactions energy: -126.736 where: short stacking energy: -74.509 Base-Backbone interact. energy: -0.202 local terms energy: -96.311476 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -18.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -251.023132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.023132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.023132 (E_RNA) where: Base-Base interactions energy: -165.163 where: short stacking energy: -71.406 Base-Backbone interact. energy: -1.405 local terms energy: -84.454787 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -15.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -121.874483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.874483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.874483 (E_RNA) where: Base-Base interactions energy: -46.969 where: short stacking energy: -46.969 Base-Backbone interact. energy: -0.139 local terms energy: -74.766154 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -0.364 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: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -396.843201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.843201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.843201 (E_RNA) where: Base-Base interactions energy: -267.053 where: short stacking energy: -133.903 Base-Backbone interact. energy: 1.009 local terms energy: -130.799387 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -365.699719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.699719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.699719 (E_RNA) where: Base-Base interactions energy: -239.890 where: short stacking energy: -124.733 Base-Backbone interact. energy: -1.032 local terms energy: -124.777606 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -393.718360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.718360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.718360 (E_RNA) where: Base-Base interactions energy: -270.849 where: short stacking energy: -126.709 Base-Backbone interact. energy: 1.897 local terms energy: -124.766233 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -32.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -360.171975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.171975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.171975 (E_RNA) where: Base-Base interactions energy: -247.181 where: short stacking energy: -104.344 Base-Backbone interact. energy: -2.025 local terms energy: -110.965486 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -30.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -287.322676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.322676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.322676 (E_RNA) where: Base-Base interactions energy: -181.446 where: short stacking energy: -94.446 Base-Backbone interact. energy: -0.125 local terms energy: -105.751154 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -21.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -257.904544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.904544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.904544 (E_RNA) where: Base-Base interactions energy: -167.859 where: short stacking energy: -77.125 Base-Backbone interact. energy: 1.498 local terms energy: -91.543588 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -13.368 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: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -258.389152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.389152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.389152 (E_RNA) where: Base-Base interactions energy: -162.918 where: short stacking energy: -100.543 Base-Backbone interact. energy: -0.231 local terms energy: -95.240150 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -4.930 tors. eta vs tors. theta energy: -22.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -234.677787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.677787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.677787 (E_RNA) where: Base-Base interactions energy: -141.418 where: short stacking energy: -68.746 Base-Backbone interact. energy: -0.839 local terms energy: -92.420314 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -11.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -232.658239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.658239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.658239 (E_RNA) where: Base-Base interactions energy: -150.507 where: short stacking energy: -70.967 Base-Backbone interact. energy: 0.547 local terms energy: -82.698248 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -11.660 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: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -125.496560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.496560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.496560 (E_RNA) where: Base-Base interactions energy: -58.478 where: short stacking energy: -58.478 Base-Backbone interact. energy: -0.224 local terms energy: -66.794642 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -3.481 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: 199 Temperature: 0.900000 Total energy: -403.553860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.553860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.553860 (E_RNA) where: Base-Base interactions energy: -264.793 where: short stacking energy: -136.782 Base-Backbone interact. energy: -0.943 local terms energy: -137.818381 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -386.119767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.119767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.119767 (E_RNA) where: Base-Base interactions energy: -268.092 where: short stacking energy: -126.025 Base-Backbone interact. energy: -0.878 local terms energy: -117.149893 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -35.449 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: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -366.690196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.690196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.690196 (E_RNA) where: Base-Base interactions energy: -239.685 where: short stacking energy: -115.489 Base-Backbone interact. energy: -0.157 local terms energy: -126.848169 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -33.295 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: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -357.814311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.814311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.814311 (E_RNA) where: Base-Base interactions energy: -243.405 where: short stacking energy: -114.360 Base-Backbone interact. energy: -1.120 local terms energy: -113.289729 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -30.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -310.895313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.895313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.895313 (E_RNA) where: Base-Base interactions energy: -199.899 where: short stacking energy: -108.106 Base-Backbone interact. energy: -0.378 local terms energy: -110.618437 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -26.029 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: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -247.393769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.393769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.393769 (E_RNA) where: Base-Base interactions energy: -141.844 where: short stacking energy: -86.821 Base-Backbone interact. energy: -0.023 local terms energy: -105.526176 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -244.110883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.110883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.110883 (E_RNA) where: Base-Base interactions energy: -157.745 where: short stacking energy: -75.506 Base-Backbone interact. energy: -0.188 local terms energy: -86.177938 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -14.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -233.976506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.976506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.976506 (E_RNA) where: Base-Base interactions energy: -145.493 where: short stacking energy: -62.273 Base-Backbone interact. energy: 0.716 local terms energy: -89.200314 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -9.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -206.256165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.256165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.256165 (E_RNA) where: Base-Base interactions energy: -127.395 where: short stacking energy: -68.002 Base-Backbone interact. energy: 0.169 local terms energy: -79.029558 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -10.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -124.677375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.677375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.677375 (E_RNA) where: Base-Base interactions energy: -42.768 where: short stacking energy: -41.850 Base-Backbone interact. energy: 2.201 local terms energy: -84.109941 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -1.933 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: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -404.280216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.280216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.280216 (E_RNA) where: Base-Base interactions energy: -285.169 where: short stacking energy: -127.643 Base-Backbone interact. energy: -0.284 local terms energy: -118.827224 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -401.625242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.625242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.625242 (E_RNA) where: Base-Base interactions energy: -267.773 where: short stacking energy: -138.255 Base-Backbone interact. energy: -1.756 local terms energy: -132.096194 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -41.297 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: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -396.901805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.901805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.901805 (E_RNA) where: Base-Base interactions energy: -273.474 where: short stacking energy: -129.436 Base-Backbone interact. energy: -0.681 local terms energy: -122.747028 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -40.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -351.660857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.660857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.660857 (E_RNA) where: Base-Base interactions energy: -240.574 where: short stacking energy: -121.345 Base-Backbone interact. energy: -0.005 local terms energy: -111.081821 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -322.758733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.758733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.758733 (E_RNA) where: Base-Base interactions energy: -209.921 where: short stacking energy: -99.841 Base-Backbone interact. energy: -0.264 local terms energy: -112.573883 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -23.456 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: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -231.728111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.728111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.728111 (E_RNA) where: Base-Base interactions energy: -149.662 where: short stacking energy: -67.850 Base-Backbone interact. energy: -0.879 local terms energy: -81.186505 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -11.941 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: 200 Temperature: 1.200000 Total energy: -243.652531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.652531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.652531 (E_RNA) where: Base-Base interactions energy: -158.221 where: short stacking energy: -67.551 Base-Backbone interact. energy: 0.105 local terms energy: -85.536407 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -12.758 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: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -216.484161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.484161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.484161 (E_RNA) where: Base-Base interactions energy: -133.923 where: short stacking energy: -60.983 Base-Backbone interact. energy: 0.582 local terms energy: -83.143141 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -3.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -243.714056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.714056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.714056 (E_RNA) where: Base-Base interactions energy: -160.975 where: short stacking energy: -77.185 Base-Backbone interact. energy: -0.207 local terms energy: -82.532861 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -16.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -115.443037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.443037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.443037 (E_RNA) where: Base-Base interactions energy: -38.827 where: short stacking energy: -38.827 Base-Backbone interact. energy: 0.017 local terms energy: -76.633276 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -6.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -404.814654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.814654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.814654 (E_RNA) where: Base-Base interactions energy: -279.999 where: short stacking energy: -120.761 Base-Backbone interact. energy: -0.247 local terms energy: -124.569245 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -402.273711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.273711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.273711 (E_RNA) where: Base-Base interactions energy: -279.024 where: short stacking energy: -132.416 Base-Backbone interact. energy: -1.008 local terms energy: -122.241729 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -35.663 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: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -385.686971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.686971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.686971 (E_RNA) where: Base-Base interactions energy: -255.276 where: short stacking energy: -131.581 Base-Backbone interact. energy: -0.295 local terms energy: -130.115576 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -16.501 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: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -360.611773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.611773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.611773 (E_RNA) where: Base-Base interactions energy: -238.084 where: short stacking energy: -112.702 Base-Backbone interact. energy: -0.412 local terms energy: -122.115664 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -13.811 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: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -310.239928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.239928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.239928 (E_RNA) where: Base-Base interactions energy: -206.719 where: short stacking energy: -103.294 Base-Backbone interact. energy: -0.085 local terms energy: -103.435450 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -25.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -253.181590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.181590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.181590 (E_RNA) where: Base-Base interactions energy: -151.871 where: short stacking energy: -62.739 Base-Backbone interact. energy: -1.161 local terms energy: -100.149293 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -13.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -231.412815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.412815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.412815 (E_RNA) where: Base-Base interactions energy: -133.297 where: short stacking energy: -73.201 Base-Backbone interact. energy: 0.318 local terms energy: -98.433530 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -15.990 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: 201 Temperature: 1.250000 Total energy: -230.075795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.075795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.075795 (E_RNA) where: Base-Base interactions energy: -140.765 where: short stacking energy: -64.337 Base-Backbone interact. energy: -2.058 local terms energy: -87.253216 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -10.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -221.977069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.977069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.977069 (E_RNA) where: Base-Base interactions energy: -137.294 where: short stacking energy: -57.766 Base-Backbone interact. energy: -1.167 local terms energy: -83.516526 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -8.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -119.313994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.313994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.313994 (E_RNA) where: Base-Base interactions energy: -45.242 where: short stacking energy: -44.025 Base-Backbone interact. energy: -0.117 local terms energy: -73.955519 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: 1.615 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: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -419.921749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.921749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.921749 (E_RNA) where: Base-Base interactions energy: -281.568 where: short stacking energy: -129.208 Base-Backbone interact. energy: -1.445 local terms energy: -136.908288 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -21.558 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: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -403.988867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.988867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.988867 (E_RNA) where: Base-Base interactions energy: -270.762 where: short stacking energy: -119.558 Base-Backbone interact. energy: -0.413 local terms energy: -132.814204 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -37.293 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: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -364.360885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.360885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.360885 (E_RNA) where: Base-Base interactions energy: -241.410 where: short stacking energy: -122.163 Base-Backbone interact. energy: -0.304 local terms energy: -122.646487 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -22.356 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: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -373.282543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.282543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.282543 (E_RNA) where: Base-Base interactions energy: -253.185 where: short stacking energy: -122.296 Base-Backbone interact. energy: -0.861 local terms energy: -119.237335 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -31.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -329.008316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.008316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.008316 (E_RNA) where: Base-Base interactions energy: -216.146 where: short stacking energy: -118.682 Base-Backbone interact. energy: -2.579 local terms energy: -110.283568 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -15.903 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: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -244.813039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.813039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.813039 (E_RNA) where: Base-Base interactions energy: -135.710 where: short stacking energy: -81.681 Base-Backbone interact. energy: -0.114 local terms energy: -108.988994 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -19.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -257.576180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.576180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.576180 (E_RNA) where: Base-Base interactions energy: -165.930 where: short stacking energy: -81.947 Base-Backbone interact. energy: -0.159 local terms energy: -91.487866 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -12.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -238.453333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.453333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.453333 (E_RNA) where: Base-Base interactions energy: -146.488 where: short stacking energy: -75.089 Base-Backbone interact. energy: -0.183 local terms energy: -91.781860 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -19.202 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: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -221.137164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.137164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.137164 (E_RNA) where: Base-Base interactions energy: -135.296 where: short stacking energy: -68.636 Base-Backbone interact. energy: -0.629 local terms energy: -85.212426 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -10.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -121.730778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.730778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.730778 (E_RNA) where: Base-Base interactions energy: -49.531 where: short stacking energy: -43.526 Base-Backbone interact. energy: -0.312 local terms energy: -71.888227 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -10.170 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -2.621 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: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -413.877656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.877656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.877656 (E_RNA) where: Base-Base interactions energy: -285.780 where: short stacking energy: -134.148 Base-Backbone interact. energy: -0.826 local terms energy: -127.271585 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -404.012252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.012252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.012252 (E_RNA) where: Base-Base interactions energy: -270.845 where: short stacking energy: -125.535 Base-Backbone interact. energy: -0.889 local terms energy: -132.278364 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -39.741 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: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -369.081299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.081299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.081299 (E_RNA) where: Base-Base interactions energy: -242.924 where: short stacking energy: -121.792 Base-Backbone interact. energy: -0.625 local terms energy: -125.532292 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -355.875888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.875888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.875888 (E_RNA) where: Base-Base interactions energy: -236.077 where: short stacking energy: -112.699 Base-Backbone interact. energy: -0.393 local terms energy: -119.405289 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -32.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -324.580648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.580648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.580648 (E_RNA) where: Base-Base interactions energy: -205.655 where: short stacking energy: -114.879 Base-Backbone interact. energy: -0.237 local terms energy: -118.688690 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -30.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -250.981808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.981808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.981808 (E_RNA) where: Base-Base interactions energy: -153.525 where: short stacking energy: -84.774 Base-Backbone interact. energy: -0.905 local terms energy: -96.551563 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -15.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -225.928380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.928380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.928380 (E_RNA) where: Base-Base interactions energy: -134.717 where: short stacking energy: -66.610 Base-Backbone interact. energy: -0.449 local terms energy: -90.762043 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -6.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -236.373934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.373934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.373934 (E_RNA) where: Base-Base interactions energy: -147.924 where: short stacking energy: -70.427 Base-Backbone interact. energy: -0.712 local terms energy: -87.738297 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -10.689 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: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -211.801097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.801097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.801097 (E_RNA) where: Base-Base interactions energy: -131.730 where: short stacking energy: -64.142 Base-Backbone interact. energy: 0.354 local terms energy: -80.425269 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -16.823 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: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -127.139004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.139004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.139004 (E_RNA) where: Base-Base interactions energy: -45.551 where: short stacking energy: -43.372 Base-Backbone interact. energy: -0.258 local terms energy: -81.329386 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -2.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -411.279211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.279211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.279211 (E_RNA) where: Base-Base interactions energy: -284.208 where: short stacking energy: -129.116 Base-Backbone interact. energy: -0.123 local terms energy: -126.947878 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -15.921 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: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -405.185111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.185111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.185111 (E_RNA) where: Base-Base interactions energy: -270.345 where: short stacking energy: -134.659 Base-Backbone interact. energy: -0.283 local terms energy: -134.557029 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -15.832 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: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -379.152170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.152170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.152170 (E_RNA) where: Base-Base interactions energy: -255.576 where: short stacking energy: -127.737 Base-Backbone interact. energy: -0.042 local terms energy: -123.533699 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -356.445437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.445437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.445437 (E_RNA) where: Base-Base interactions energy: -239.035 where: short stacking energy: -106.886 Base-Backbone interact. energy: -0.924 local terms energy: -116.486852 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -30.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -319.661851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.661851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.661851 (E_RNA) where: Base-Base interactions energy: -207.724 where: short stacking energy: -95.635 Base-Backbone interact. energy: -0.679 local terms energy: -111.259418 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -265.886434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.886434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.886434 (E_RNA) where: Base-Base interactions energy: -170.585 where: short stacking energy: -87.856 Base-Backbone interact. energy: -0.498 local terms energy: -94.803727 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -20.462 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: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -245.890515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.890515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.890515 (E_RNA) where: Base-Base interactions energy: -146.896 where: short stacking energy: -72.526 Base-Backbone interact. energy: -0.584 local terms energy: -98.410699 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -12.485 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: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -247.160633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.160633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.160633 (E_RNA) where: Base-Base interactions energy: -155.005 where: short stacking energy: -79.952 Base-Backbone interact. energy: -1.326 local terms energy: -90.829941 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -13.473 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: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -211.743209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.743209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.743209 (E_RNA) where: Base-Base interactions energy: -140.171 where: short stacking energy: -62.224 Base-Backbone interact. energy: -1.283 local terms energy: -70.288682 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -13.906 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: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -120.239493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.239493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.239493 (E_RNA) where: Base-Base interactions energy: -41.066 where: short stacking energy: -40.668 Base-Backbone interact. energy: -0.319 local terms energy: -78.854186 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -2.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -406.260288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.260288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.260288 (E_RNA) where: Base-Base interactions energy: -282.516 where: short stacking energy: -129.233 Base-Backbone interact. energy: -0.180 local terms energy: -123.564051 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -35.535 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: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -399.838449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.838449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.838449 (E_RNA) where: Base-Base interactions energy: -268.873 where: short stacking energy: -131.542 Base-Backbone interact. energy: -0.199 local terms energy: -130.766002 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -19.909 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: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -371.276526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.276526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.276526 (E_RNA) where: Base-Base interactions energy: -249.546 where: short stacking energy: -129.649 Base-Backbone interact. energy: -0.025 local terms energy: -121.705263 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -347.528207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.528207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.528207 (E_RNA) where: Base-Base interactions energy: -233.481 where: short stacking energy: -108.363 Base-Backbone interact. energy: -0.069 local terms energy: -113.978596 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -17.917 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: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -321.809987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.809987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.809987 (E_RNA) where: Base-Base interactions energy: -215.654 where: short stacking energy: -112.548 Base-Backbone interact. energy: -0.019 local terms energy: -106.136763 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -28.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -264.966111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.966111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.966111 (E_RNA) where: Base-Base interactions energy: -149.422 where: short stacking energy: -82.739 Base-Backbone interact. energy: -0.745 local terms energy: -114.799586 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -23.562 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: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -260.266851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.266851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.266851 (E_RNA) where: Base-Base interactions energy: -176.812 where: short stacking energy: -71.320 Base-Backbone interact. energy: 0.714 local terms energy: -84.169331 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -15.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -235.659805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.659805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.659805 (E_RNA) where: Base-Base interactions energy: -148.587 where: short stacking energy: -63.181 Base-Backbone interact. energy: 0.889 local terms energy: -87.962037 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -9.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -214.702093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.702093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.702093 (E_RNA) where: Base-Base interactions energy: -129.538 where: short stacking energy: -64.496 Base-Backbone interact. energy: 0.598 local terms energy: -85.761930 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -15.023 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: 205 Temperature: 1.350000 Total energy: -123.433767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.433767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.433767 (E_RNA) where: Base-Base interactions energy: -54.708 where: short stacking energy: -53.157 Base-Backbone interact. energy: 3.189 local terms energy: -71.914640 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -6.829 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: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -415.477436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.477436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.477436 (E_RNA) where: Base-Base interactions energy: -284.627 where: short stacking energy: -130.161 Base-Backbone interact. energy: -0.023 local terms energy: -130.827676 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -411.128597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.128597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.128597 (E_RNA) where: Base-Base interactions energy: -279.030 where: short stacking energy: -123.972 Base-Backbone interact. energy: -0.516 local terms energy: -131.582419 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -369.751029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.751029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.751029 (E_RNA) where: Base-Base interactions energy: -252.536 where: short stacking energy: -116.730 Base-Backbone interact. energy: -0.060 local terms energy: -117.154618 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -31.979 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: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -366.644980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.644980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.644980 (E_RNA) where: Base-Base interactions energy: -245.635 where: short stacking energy: -129.409 Base-Backbone interact. energy: -0.789 local terms energy: -120.221307 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -323.906281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.906281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.906281 (E_RNA) where: Base-Base interactions energy: -205.989 where: short stacking energy: -110.758 Base-Backbone interact. energy: -0.432 local terms energy: -117.484813 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -17.121 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: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -236.264928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.264928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.264928 (E_RNA) where: Base-Base interactions energy: -137.629 where: short stacking energy: -80.436 Base-Backbone interact. energy: -0.926 local terms energy: -97.709930 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -18.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -246.476148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.476148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.476148 (E_RNA) where: Base-Base interactions energy: -143.237 where: short stacking energy: -76.473 Base-Backbone interact. energy: -0.536 local terms energy: -102.703923 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -20.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -263.285790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.285790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.285790 (E_RNA) where: Base-Base interactions energy: -182.275 where: short stacking energy: -65.627 Base-Backbone interact. energy: -0.911 local terms energy: -80.099935 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -11.279 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: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -207.533307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.533307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.533307 (E_RNA) where: Base-Base interactions energy: -123.118 where: short stacking energy: -61.865 Base-Backbone interact. energy: -0.106 local terms energy: -84.309481 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -7.717 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: 206 Temperature: 1.350000 Total energy: -119.969020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.969020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.969020 (E_RNA) where: Base-Base interactions energy: -42.693 where: short stacking energy: -40.059 Base-Backbone interact. energy: -0.566 local terms energy: -76.710034 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -6.655 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: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -408.051439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.051439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.051439 (E_RNA) where: Base-Base interactions energy: -285.769 where: short stacking energy: -131.408 Base-Backbone interact. energy: -0.172 local terms energy: -122.110321 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -402.111948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.111948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.111948 (E_RNA) where: Base-Base interactions energy: -259.565 where: short stacking energy: -137.052 Base-Backbone interact. energy: -0.929 local terms energy: -141.617737 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -372.988733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.988733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.988733 (E_RNA) where: Base-Base interactions energy: -247.853 where: short stacking energy: -125.636 Base-Backbone interact. energy: -0.327 local terms energy: -124.809227 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -375.916579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.916579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.916579 (E_RNA) where: Base-Base interactions energy: -246.168 where: short stacking energy: -118.321 Base-Backbone interact. energy: -1.478 local terms energy: -128.270329 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -314.671385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.671385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.671385 (E_RNA) where: Base-Base interactions energy: -207.317 where: short stacking energy: -95.735 Base-Backbone interact. energy: 0.076 local terms energy: -107.430353 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -19.375 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: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -248.167180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.167180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.167180 (E_RNA) where: Base-Base interactions energy: -146.602 where: short stacking energy: -80.119 Base-Backbone interact. energy: -0.580 local terms energy: -100.984797 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -19.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -227.037109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.037109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.037109 (E_RNA) where: Base-Base interactions energy: -126.652 where: short stacking energy: -60.578 Base-Backbone interact. energy: -0.097 local terms energy: -100.288033 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -10.462 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: 207 Temperature: 1.250000 Total energy: -237.856373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.856373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.856373 (E_RNA) where: Base-Base interactions energy: -140.319 where: short stacking energy: -68.715 Base-Backbone interact. energy: -0.191 local terms energy: -97.346536 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -11.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -224.175788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.175788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.175788 (E_RNA) where: Base-Base interactions energy: -149.606 where: short stacking energy: -71.180 Base-Backbone interact. energy: 1.465 local terms energy: -76.035219 where: bonds (distance) C4'-P energy: -10.943 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -15.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -193.151302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.151302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.151302 (E_RNA) where: Base-Base interactions energy: -106.357 where: short stacking energy: -51.414 Base-Backbone interact. energy: -2.677 local terms energy: -84.116720 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -13.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -409.002576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.002576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.002576 (E_RNA) where: Base-Base interactions energy: -281.728 where: short stacking energy: -131.702 Base-Backbone interact. energy: -0.414 local terms energy: -126.860940 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -18.494 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: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -396.903419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.903419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.903419 (E_RNA) where: Base-Base interactions energy: -269.518 where: short stacking energy: -129.862 Base-Backbone interact. energy: 0.545 local terms energy: -127.930512 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -370.377518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.377518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.377518 (E_RNA) where: Base-Base interactions energy: -250.072 where: short stacking energy: -125.650 Base-Backbone interact. energy: -0.010 local terms energy: -120.294905 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -345.297717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.297717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.297717 (E_RNA) where: Base-Base interactions energy: -232.923 where: short stacking energy: -108.104 Base-Backbone interact. energy: -0.724 local terms energy: -111.650702 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -32.054 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: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -315.038529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.038529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.038529 (E_RNA) where: Base-Base interactions energy: -211.447 where: short stacking energy: -111.739 Base-Backbone interact. energy: -0.161 local terms energy: -103.430134 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -28.138 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: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -241.106824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.106824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.106824 (E_RNA) where: Base-Base interactions energy: -139.657 where: short stacking energy: -68.246 Base-Backbone interact. energy: -0.266 local terms energy: -101.183360 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -17.000 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: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -241.720967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.720967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.720967 (E_RNA) where: Base-Base interactions energy: -157.775 where: short stacking energy: -79.207 Base-Backbone interact. energy: -0.537 local terms energy: -83.408970 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -14.728 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: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -228.446818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.446818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.446818 (E_RNA) where: Base-Base interactions energy: -151.420 where: short stacking energy: -68.338 Base-Backbone interact. energy: -0.072 local terms energy: -76.954320 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -8.392 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: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -184.286962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.286962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.286962 (E_RNA) where: Base-Base interactions energy: -115.313 where: short stacking energy: -57.456 Base-Backbone interact. energy: -0.797 local terms energy: -68.176817 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -3.642 tors. eta vs tors. theta energy: -5.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -188.301830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.301830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.301830 (E_RNA) where: Base-Base interactions energy: -108.704 where: short stacking energy: -66.752 Base-Backbone interact. energy: -0.477 local terms energy: -79.120773 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -11.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -412.414656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.414656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.414656 (E_RNA) where: Base-Base interactions energy: -282.207 where: short stacking energy: -128.955 Base-Backbone interact. energy: -0.697 local terms energy: -129.510832 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -14.403 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: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -401.088370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.088370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.088370 (E_RNA) where: Base-Base interactions energy: -280.327 where: short stacking energy: -123.062 Base-Backbone interact. energy: 0.485 local terms energy: -121.246107 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -374.282755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.282755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.282755 (E_RNA) where: Base-Base interactions energy: -245.839 where: short stacking energy: -122.099 Base-Backbone interact. energy: -0.295 local terms energy: -128.149465 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -353.525251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.525251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.525251 (E_RNA) where: Base-Base interactions energy: -240.992 where: short stacking energy: -117.046 Base-Backbone interact. energy: -0.087 local terms energy: -112.445834 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -294.360413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.360413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.360413 (E_RNA) where: Base-Base interactions energy: -186.395 where: short stacking energy: -90.676 Base-Backbone interact. energy: -0.126 local terms energy: -107.839611 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -245.588850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.588850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.588850 (E_RNA) where: Base-Base interactions energy: -141.692 where: short stacking energy: -68.043 Base-Backbone interact. energy: 0.273 local terms energy: -104.169635 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -214.242251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.242251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.242251 (E_RNA) where: Base-Base interactions energy: -126.065 where: short stacking energy: -66.051 Base-Backbone interact. energy: -0.414 local terms energy: -87.763221 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -9.610 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: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -234.140145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.140145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.140145 (E_RNA) where: Base-Base interactions energy: -148.874 where: short stacking energy: -66.566 Base-Backbone interact. energy: -0.243 local terms energy: -85.023577 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -15.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -213.458191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.458191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.458191 (E_RNA) where: Base-Base interactions energy: -135.501 where: short stacking energy: -61.480 Base-Backbone interact. energy: -0.878 local terms energy: -77.079144 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -7.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -128.350139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.350139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.350139 (E_RNA) where: Base-Base interactions energy: -49.308 where: short stacking energy: -39.619 Base-Backbone interact. energy: 1.738 local terms energy: -80.779734 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -3.396 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: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -420.993165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.993165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.993165 (E_RNA) where: Base-Base interactions energy: -292.453 where: short stacking energy: -124.240 Base-Backbone interact. energy: -0.350 local terms energy: -128.189729 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -13.328 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: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -405.874442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.874442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.874442 (E_RNA) where: Base-Base interactions energy: -285.642 where: short stacking energy: -119.655 Base-Backbone interact. energy: -0.427 local terms energy: -119.804705 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -359.268236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.268236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.268236 (E_RNA) where: Base-Base interactions energy: -240.295 where: short stacking energy: -123.255 Base-Backbone interact. energy: -0.879 local terms energy: -118.093898 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -359.053308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.053308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.053308 (E_RNA) where: Base-Base interactions energy: -242.517 where: short stacking energy: -119.703 Base-Backbone interact. energy: -0.070 local terms energy: -116.466363 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -16.794 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: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -326.146656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.146656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.146656 (E_RNA) where: Base-Base interactions energy: -214.368 where: short stacking energy: -113.101 Base-Backbone interact. energy: -0.275 local terms energy: -111.503355 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -258.119913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.119913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.119913 (E_RNA) where: Base-Base interactions energy: -164.741 where: short stacking energy: -89.326 Base-Backbone interact. energy: -0.081 local terms energy: -93.298705 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -19.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -234.531701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.531701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.531701 (E_RNA) where: Base-Base interactions energy: -143.410 where: short stacking energy: -63.914 Base-Backbone interact. energy: -0.156 local terms energy: -90.964887 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -13.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -231.946281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.946281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.946281 (E_RNA) where: Base-Base interactions energy: -141.550 where: short stacking energy: -66.050 Base-Backbone interact. energy: -0.084 local terms energy: -90.312741 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -13.810 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: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -146.600939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.600939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.600939 (E_RNA) where: Base-Base interactions energy: -74.107 where: short stacking energy: -45.249 Base-Backbone interact. energy: -0.746 local terms energy: -71.747818 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -2.697 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: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -170.805767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.805767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.805767 (E_RNA) where: Base-Base interactions energy: -106.441 where: short stacking energy: -48.084 Base-Backbone interact. energy: -0.434 local terms energy: -63.930452 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -7.488 tors. eta vs tors. theta energy: -0.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -412.001648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.001648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.001648 (E_RNA) where: Base-Base interactions energy: -281.476 where: short stacking energy: -128.599 Base-Backbone interact. energy: -0.861 local terms energy: -129.664232 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -30.424 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: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -405.672308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.672308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.672308 (E_RNA) where: Base-Base interactions energy: -274.879 where: short stacking energy: -130.634 Base-Backbone interact. energy: -1.033 local terms energy: -129.760381 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -23.655 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: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -368.540771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.540771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.540771 (E_RNA) where: Base-Base interactions energy: -233.749 where: short stacking energy: -119.808 Base-Backbone interact. energy: -0.467 local terms energy: -134.325300 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -355.233886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.233886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.233886 (E_RNA) where: Base-Base interactions energy: -242.583 where: short stacking energy: -109.287 Base-Backbone interact. energy: -0.028 local terms energy: -112.622604 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -26.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -308.122226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.122226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.122226 (E_RNA) where: Base-Base interactions energy: -194.330 where: short stacking energy: -89.841 Base-Backbone interact. energy: 0.091 local terms energy: -113.883578 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -24.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -251.894686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.894686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.894686 (E_RNA) where: Base-Base interactions energy: -156.090 where: short stacking energy: -71.286 Base-Backbone interact. energy: -0.492 local terms energy: -95.312700 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -15.311 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: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -225.400503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.400503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.400503 (E_RNA) where: Base-Base interactions energy: -138.885 where: short stacking energy: -61.190 Base-Backbone interact. energy: -0.488 local terms energy: -86.027368 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -6.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -228.021945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.021945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.021945 (E_RNA) where: Base-Base interactions energy: -149.771 where: short stacking energy: -70.381 Base-Backbone interact. energy: 0.133 local terms energy: -78.383795 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -9.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -140.991391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.991391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.991391 (E_RNA) where: Base-Base interactions energy: -62.160 where: short stacking energy: -35.003 Base-Backbone interact. energy: -0.358 local terms energy: -78.473179 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -2.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -156.164571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.164571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.164571 (E_RNA) where: Base-Base interactions energy: -80.140 where: short stacking energy: -42.869 Base-Backbone interact. energy: -1.103 local terms energy: -74.921827 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -2.052 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: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -400.434741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.434741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.434741 (E_RNA) where: Base-Base interactions energy: -276.223 where: short stacking energy: -124.297 Base-Backbone interact. energy: -0.887 local terms energy: -123.325406 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -31.299 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: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -400.730144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.730144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.730144 (E_RNA) where: Base-Base interactions energy: -268.296 where: short stacking energy: -127.966 Base-Backbone interact. energy: -0.150 local terms energy: -132.284794 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -19.972 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: 212 Temperature: 1.000000 Total energy: -368.587708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.587708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.587708 (E_RNA) where: Base-Base interactions energy: -242.757 where: short stacking energy: -114.913 Base-Backbone interact. energy: 0.110 local terms energy: -125.940047 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -21.394 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: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -359.685752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.685752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.685752 (E_RNA) where: Base-Base interactions energy: -238.526 where: short stacking energy: -107.275 Base-Backbone interact. energy: 0.125 local terms energy: -121.285147 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -11.523 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: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -334.041906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.041906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.041906 (E_RNA) where: Base-Base interactions energy: -213.386 where: short stacking energy: -115.974 Base-Backbone interact. energy: -0.219 local terms energy: -120.437120 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -258.356278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.356278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.356278 (E_RNA) where: Base-Base interactions energy: -159.231 where: short stacking energy: -81.096 Base-Backbone interact. energy: -0.164 local terms energy: -98.962112 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -16.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -229.445785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.445785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.445785 (E_RNA) where: Base-Base interactions energy: -147.694 where: short stacking energy: -68.139 Base-Backbone interact. energy: 0.037 local terms energy: -81.789364 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -9.504 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: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -225.104384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.104384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.104384 (E_RNA) where: Base-Base interactions energy: -141.595 where: short stacking energy: -69.204 Base-Backbone interact. energy: -1.694 local terms energy: -81.814748 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -14.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -203.144762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.144762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.144762 (E_RNA) where: Base-Base interactions energy: -116.851 where: short stacking energy: -53.001 Base-Backbone interact. energy: -0.661 local terms energy: -85.632848 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -3.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -135.950370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.950370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.950370 (E_RNA) where: Base-Base interactions energy: -55.239 where: short stacking energy: -47.772 Base-Backbone interact. energy: 0.537 local terms energy: -81.248906 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -14.082 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: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -398.888726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.888726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.888726 (E_RNA) where: Base-Base interactions energy: -271.531 where: short stacking energy: -125.342 Base-Backbone interact. energy: -0.507 local terms energy: -126.850418 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -34.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -396.933464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.933464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.933464 (E_RNA) where: Base-Base interactions energy: -274.442 where: short stacking energy: -134.908 Base-Backbone interact. energy: -0.304 local terms energy: -122.188013 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -365.072451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.072451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.072451 (E_RNA) where: Base-Base interactions energy: -228.636 where: short stacking energy: -101.902 Base-Backbone interact. energy: -0.096 local terms energy: -136.340554 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -371.468307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.468307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.468307 (E_RNA) where: Base-Base interactions energy: -253.290 where: short stacking energy: -122.937 Base-Backbone interact. energy: -0.184 local terms energy: -117.994173 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -311.756308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.756308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.756308 (E_RNA) where: Base-Base interactions energy: -208.586 where: short stacking energy: -98.103 Base-Backbone interact. energy: -0.239 local terms energy: -102.931322 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -24.146 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: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -236.981274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.981274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.981274 (E_RNA) where: Base-Base interactions energy: -137.625 where: short stacking energy: -76.560 Base-Backbone interact. energy: -0.193 local terms energy: -99.163994 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -17.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -236.504119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.504119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.504119 (E_RNA) where: Base-Base interactions energy: -137.507 where: short stacking energy: -72.607 Base-Backbone interact. energy: -0.458 local terms energy: -98.539658 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -19.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -226.430213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.430213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.430213 (E_RNA) where: Base-Base interactions energy: -147.232 where: short stacking energy: -76.284 Base-Backbone interact. energy: -0.186 local terms energy: -79.011330 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -12.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -205.741459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.741459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.741459 (E_RNA) where: Base-Base interactions energy: -128.256 where: short stacking energy: -68.875 Base-Backbone interact. energy: 3.715 local terms energy: -81.200534 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -10.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -138.494844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.494844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.494844 (E_RNA) where: Base-Base interactions energy: -56.126 where: short stacking energy: -48.235 Base-Backbone interact. energy: -0.139 local terms energy: -82.229875 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -11.142 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: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -408.319339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.319339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.319339 (E_RNA) where: Base-Base interactions energy: -286.965 where: short stacking energy: -125.779 Base-Backbone interact. energy: -1.005 local terms energy: -120.348842 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -20.235 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: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -389.654714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.654714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.654714 (E_RNA) where: Base-Base interactions energy: -265.906 where: short stacking energy: -123.448 Base-Backbone interact. energy: -0.368 local terms energy: -123.380233 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -381.911451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.911451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.911451 (E_RNA) where: Base-Base interactions energy: -260.034 where: short stacking energy: -130.355 Base-Backbone interact. energy: -0.003 local terms energy: -121.875170 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -15.514 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: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -368.520767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.520767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.520767 (E_RNA) where: Base-Base interactions energy: -244.617 where: short stacking energy: -124.364 Base-Backbone interact. energy: -0.086 local terms energy: -123.817619 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -37.095 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: 214 Temperature: 1.100000 Total energy: -245.847126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.847126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.847126 (E_RNA) where: Base-Base interactions energy: -156.950 where: short stacking energy: -83.827 Base-Backbone interact. energy: -0.954 local terms energy: -87.942345 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -10.469 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: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -279.451062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.451062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.451062 (E_RNA) where: Base-Base interactions energy: -190.613 where: short stacking energy: -98.311 Base-Backbone interact. energy: -0.051 local terms energy: -88.786848 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: -24.961 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: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -244.158533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.158533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.158533 (E_RNA) where: Base-Base interactions energy: -144.666 where: short stacking energy: -73.527 Base-Backbone interact. energy: -0.683 local terms energy: -98.809114 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -18.717 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: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -247.778822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.778822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.778822 (E_RNA) where: Base-Base interactions energy: -155.785 where: short stacking energy: -81.850 Base-Backbone interact. energy: -0.014 local terms energy: -91.979583 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -11.406 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: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -160.960705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.960705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.960705 (E_RNA) where: Base-Base interactions energy: -97.648 where: short stacking energy: -32.986 Base-Backbone interact. energy: -0.270 local terms energy: -63.042058 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: 4.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -136.811983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.811983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.811983 (E_RNA) where: Base-Base interactions energy: -57.643 where: short stacking energy: -49.105 Base-Backbone interact. energy: 0.668 local terms energy: -79.836519 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -2.680 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: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -403.918763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.918763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.918763 (E_RNA) where: Base-Base interactions energy: -271.213 where: short stacking energy: -126.066 Base-Backbone interact. energy: -0.302 local terms energy: -132.403701 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -31.958 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: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -385.022777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.022777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.022777 (E_RNA) where: Base-Base interactions energy: -259.244 where: short stacking energy: -120.630 Base-Backbone interact. energy: -0.052 local terms energy: -125.726247 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -19.954 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: 3, replica: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -380.758699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.758699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.758699 (E_RNA) where: Base-Base interactions energy: -253.183 where: short stacking energy: -123.505 Base-Backbone interact. energy: -0.873 local terms energy: -126.702028 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -36.181 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: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -356.080506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.080506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.080506 (E_RNA) where: Base-Base interactions energy: -239.532 where: short stacking energy: -119.655 Base-Backbone interact. energy: -0.111 local terms energy: -116.437364 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -32.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -265.657135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.657135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.657135 (E_RNA) where: Base-Base interactions energy: -173.269 where: short stacking energy: -91.679 Base-Backbone interact. energy: -0.848 local terms energy: -91.539263 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -18.271 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: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -233.359227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.359227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.359227 (E_RNA) where: Base-Base interactions energy: -140.423 where: short stacking energy: -60.948 Base-Backbone interact. energy: -1.403 local terms energy: -91.533315 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -13.103 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: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -275.134939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.134939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.134939 (E_RNA) where: Base-Base interactions energy: -170.954 where: short stacking energy: -107.514 Base-Backbone interact. energy: -0.002 local terms energy: -104.178956 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -25.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -227.206464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.206464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.206464 (E_RNA) where: Base-Base interactions energy: -142.855 where: short stacking energy: -69.221 Base-Backbone interact. energy: -0.228 local terms energy: -84.122786 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -5.078 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: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -129.125769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.125769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.125769 (E_RNA) where: Base-Base interactions energy: -48.835 where: short stacking energy: -47.999 Base-Backbone interact. energy: -0.617 local terms energy: -79.673429 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -2.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -125.329924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.329924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.329924 (E_RNA) where: Base-Base interactions energy: -50.793 where: short stacking energy: -36.598 Base-Backbone interact. energy: -1.607 local terms energy: -72.930607 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -4.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -403.627097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.627097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.627097 (E_RNA) where: Base-Base interactions energy: -272.236 where: short stacking energy: -126.116 Base-Backbone interact. energy: 0.197 local terms energy: -131.589032 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -400.540954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.540954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.540954 (E_RNA) where: Base-Base interactions energy: -274.672 where: short stacking energy: -119.391 Base-Backbone interact. energy: -0.742 local terms energy: -125.127220 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -34.128 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: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -382.847648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.847648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.847648 (E_RNA) where: Base-Base interactions energy: -259.907 where: short stacking energy: -120.901 Base-Backbone interact. energy: -0.008 local terms energy: -122.932726 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -34.300 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: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -364.594433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.594433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.594433 (E_RNA) where: Base-Base interactions energy: -245.271 where: short stacking energy: -124.892 Base-Backbone interact. energy: -0.015 local terms energy: -119.308539 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -19.896 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: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -263.037304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.037304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.037304 (E_RNA) where: Base-Base interactions energy: -162.608 where: short stacking energy: -90.404 Base-Backbone interact. energy: -0.286 local terms energy: -100.143599 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -19.554 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: 216 Temperature: 1.150000 Total energy: -263.181426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.181426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.181426 (E_RNA) where: Base-Base interactions energy: -159.015 where: short stacking energy: -75.962 Base-Backbone interact. energy: 0.285 local terms energy: -104.451532 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -16.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -256.067489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.067489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.067489 (E_RNA) where: Base-Base interactions energy: -149.083 where: short stacking energy: -82.725 Base-Backbone interact. energy: -1.374 local terms energy: -105.609928 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -18.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -207.591814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.591814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.591814 (E_RNA) where: Base-Base interactions energy: -125.069 where: short stacking energy: -61.026 Base-Backbone interact. energy: 0.021 local terms energy: -82.544416 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -9.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -144.787893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.787893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.787893 (E_RNA) where: Base-Base interactions energy: -71.064 where: short stacking energy: -50.888 Base-Backbone interact. energy: -0.061 local terms energy: -73.663098 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -2.390 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: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -131.908194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.908194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.908194 (E_RNA) where: Base-Base interactions energy: -57.639 where: short stacking energy: -55.033 Base-Backbone interact. energy: -0.501 local terms energy: -73.768690 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -9.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -389.827408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.827408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.827408 (E_RNA) where: Base-Base interactions energy: -275.641 where: short stacking energy: -127.069 Base-Backbone interact. energy: -0.096 local terms energy: -114.089997 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -26.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -387.862037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.862037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.862037 (E_RNA) where: Base-Base interactions energy: -260.751 where: short stacking energy: -122.470 Base-Backbone interact. energy: -0.034 local terms energy: -127.077627 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -16.472 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: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -364.837729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.837729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.837729 (E_RNA) where: Base-Base interactions energy: -245.598 where: short stacking energy: -124.790 Base-Backbone interact. energy: -0.296 local terms energy: -118.943875 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -340.847483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.847483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.847483 (E_RNA) where: Base-Base interactions energy: -225.913 where: short stacking energy: -100.718 Base-Backbone interact. energy: -1.450 local terms energy: -113.485306 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -25.645 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: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -255.752266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.752266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.752266 (E_RNA) where: Base-Base interactions energy: -155.590 where: short stacking energy: -98.914 Base-Backbone interact. energy: -2.106 local terms energy: -98.056363 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -10.435 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: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -273.072890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.072890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.072890 (E_RNA) where: Base-Base interactions energy: -176.401 where: short stacking energy: -95.070 Base-Backbone interact. energy: -0.324 local terms energy: -96.347444 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -13.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -242.476602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.476602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.476602 (E_RNA) where: Base-Base interactions energy: -146.122 where: short stacking energy: -65.280 Base-Backbone interact. energy: -0.498 local terms energy: -95.857029 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -14.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -216.600043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.600043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.600043 (E_RNA) where: Base-Base interactions energy: -124.314 where: short stacking energy: -72.482 Base-Backbone interact. energy: -1.383 local terms energy: -90.902834 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -13.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -129.354709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.354709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.354709 (E_RNA) where: Base-Base interactions energy: -48.538 where: short stacking energy: -45.911 Base-Backbone interact. energy: 0.113 local terms energy: -80.930373 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: 2.552 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: 217 Temperature: 1.350000 Total energy: -118.618899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.618899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.618899 (E_RNA) where: Base-Base interactions energy: -48.068 where: short stacking energy: -41.687 Base-Backbone interact. energy: 2.342 local terms energy: -72.893642 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: 0.700 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: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -394.998235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.998235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.998235 (E_RNA) where: Base-Base interactions energy: -268.697 where: short stacking energy: -120.735 Base-Backbone interact. energy: -0.317 local terms energy: -125.984448 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -32.847 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: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -386.698386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.698386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.698386 (E_RNA) where: Base-Base interactions energy: -266.073 where: short stacking energy: -118.205 Base-Backbone interact. energy: -1.277 local terms energy: -119.348166 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -29.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -349.405450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.405450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.405450 (E_RNA) where: Base-Base interactions energy: -232.765 where: short stacking energy: -96.118 Base-Backbone interact. energy: -1.031 local terms energy: -115.609718 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -28.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -361.449418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.449418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.449418 (E_RNA) where: Base-Base interactions energy: -245.753 where: short stacking energy: -122.626 Base-Backbone interact. energy: -1.072 local terms energy: -114.625345 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -32.889 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: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -277.618661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.618661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.618661 (E_RNA) where: Base-Base interactions energy: -165.985 where: short stacking energy: -89.721 Base-Backbone interact. energy: -0.603 local terms energy: -111.030038 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -20.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -256.465645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.465645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.465645 (E_RNA) where: Base-Base interactions energy: -155.191 where: short stacking energy: -88.456 Base-Backbone interact. energy: 1.790 local terms energy: -103.065034 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -249.146764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.146764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.146764 (E_RNA) where: Base-Base interactions energy: -157.458 where: short stacking energy: -83.221 Base-Backbone interact. energy: -0.358 local terms energy: -91.330462 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -18.501 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: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -221.080689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.080689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.080689 (E_RNA) where: Base-Base interactions energy: -122.137 where: short stacking energy: -66.595 Base-Backbone interact. energy: -0.172 local terms energy: -98.770950 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -13.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -133.835534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.835534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.835534 (E_RNA) where: Base-Base interactions energy: -51.138 where: short stacking energy: -49.292 Base-Backbone interact. energy: -0.335 local terms energy: -82.362488 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -10.027 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: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -129.646152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.646152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.646152 (E_RNA) where: Base-Base interactions energy: -57.383 where: short stacking energy: -39.980 Base-Backbone interact. energy: -0.329 local terms energy: -71.933622 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -7.350 tors. eta vs tors. theta energy: -2.873 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: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -409.523680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.523680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.523680 (E_RNA) where: Base-Base interactions energy: -280.867 where: short stacking energy: -124.039 Base-Backbone interact. energy: -0.091 local terms energy: -128.565826 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -33.264 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: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -395.473565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.473565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.473565 (E_RNA) where: Base-Base interactions energy: -273.236 where: short stacking energy: -118.266 Base-Backbone interact. energy: -0.021 local terms energy: -122.217264 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -19.227 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: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -363.228398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.228398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.228398 (E_RNA) where: Base-Base interactions energy: -243.731 where: short stacking energy: -103.209 Base-Backbone interact. energy: -0.579 local terms energy: -118.918851 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -26.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -364.106257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.106257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.106257 (E_RNA) where: Base-Base interactions energy: -240.180 where: short stacking energy: -110.185 Base-Backbone interact. energy: -0.034 local terms energy: -123.891716 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -305.046769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.046769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.046769 (E_RNA) where: Base-Base interactions energy: -194.159 where: short stacking energy: -106.634 Base-Backbone interact. energy: -0.008 local terms energy: -110.880243 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -27.859 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: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -241.690171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.690171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.690171 (E_RNA) where: Base-Base interactions energy: -149.522 where: short stacking energy: -74.665 Base-Backbone interact. energy: -0.159 local terms energy: -92.008688 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -16.410 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: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -255.148779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.148779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.148779 (E_RNA) where: Base-Base interactions energy: -168.717 where: short stacking energy: -71.350 Base-Backbone interact. energy: -0.977 local terms energy: -85.454861 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -19.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -222.459310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.459310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.459310 (E_RNA) where: Base-Base interactions energy: -130.147 where: short stacking energy: -77.732 Base-Backbone interact. energy: -0.018 local terms energy: -92.294538 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -17.710 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: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -145.306790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.306790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.306790 (E_RNA) where: Base-Base interactions energy: -67.027 where: short stacking energy: -45.939 Base-Backbone interact. energy: -0.611 local terms energy: -77.668788 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: 0.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -128.391092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.391092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.391092 (E_RNA) where: Base-Base interactions energy: -53.633 where: short stacking energy: -53.633 Base-Backbone interact. energy: -0.484 local terms energy: -74.274345 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -9.124 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: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -413.839600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.839600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.839600 (E_RNA) where: Base-Base interactions energy: -279.757 where: short stacking energy: -136.285 Base-Backbone interact. energy: 2.432 local terms energy: -136.514875 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -41.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -401.331039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.331039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.331039 (E_RNA) where: Base-Base interactions energy: -273.438 where: short stacking energy: -127.173 Base-Backbone interact. energy: -0.025 local terms energy: -127.867874 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -17.986 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: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -363.077915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.077915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.077915 (E_RNA) where: Base-Base interactions energy: -245.948 where: short stacking energy: -112.105 Base-Backbone interact. energy: -0.473 local terms energy: -116.656760 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -27.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -360.629053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.629053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.629053 (E_RNA) where: Base-Base interactions energy: -241.645 where: short stacking energy: -125.744 Base-Backbone interact. energy: -0.003 local terms energy: -118.981152 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -303.157463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.157463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.157463 (E_RNA) where: Base-Base interactions energy: -200.446 where: short stacking energy: -106.208 Base-Backbone interact. energy: -0.508 local terms energy: -102.203828 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -27.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -264.897551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.897551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.897551 (E_RNA) where: Base-Base interactions energy: -164.892 where: short stacking energy: -80.391 Base-Backbone interact. energy: -0.106 local terms energy: -99.899118 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -20.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -245.497152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.497152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.497152 (E_RNA) where: Base-Base interactions energy: -150.471 where: short stacking energy: -88.814 Base-Backbone interact. energy: -1.700 local terms energy: -93.326188 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -19.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -210.757223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.757223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.757223 (E_RNA) where: Base-Base interactions energy: -132.630 where: short stacking energy: -50.542 Base-Backbone interact. energy: -1.525 local terms energy: -76.602565 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -0.425 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: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -136.620979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.620979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.620979 (E_RNA) where: Base-Base interactions energy: -69.704 where: short stacking energy: -51.287 Base-Backbone interact. energy: 0.535 local terms energy: -67.452430 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -7.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -130.621727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.621727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.621727 (E_RNA) where: Base-Base interactions energy: -59.295 where: short stacking energy: -42.049 Base-Backbone interact. energy: -0.626 local terms energy: -70.700844 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -12.309 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -4.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -405.475884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.475884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.475884 (E_RNA) where: Base-Base interactions energy: -270.973 where: short stacking energy: -127.627 Base-Backbone interact. energy: -0.045 local terms energy: -134.458356 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -400.355978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.355978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.355978 (E_RNA) where: Base-Base interactions energy: -259.887 where: short stacking energy: -124.421 Base-Backbone interact. energy: -0.057 local terms energy: -140.412248 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -359.499971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.499971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.499971 (E_RNA) where: Base-Base interactions energy: -235.893 where: short stacking energy: -107.273 Base-Backbone interact. energy: -0.019 local terms energy: -123.588246 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -19.377 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: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -366.800618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.800618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.800618 (E_RNA) where: Base-Base interactions energy: -240.411 where: short stacking energy: -126.629 Base-Backbone interact. energy: -0.001 local terms energy: -126.388750 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -322.314120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.314120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.314120 (E_RNA) where: Base-Base interactions energy: -208.793 where: short stacking energy: -90.178 Base-Backbone interact. energy: -0.144 local terms energy: -113.377230 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -23.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -259.987891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.987891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.987891 (E_RNA) where: Base-Base interactions energy: -159.541 where: short stacking energy: -84.382 Base-Backbone interact. energy: -0.573 local terms energy: -99.873421 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -13.547 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: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -239.497439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.497439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.497439 (E_RNA) where: Base-Base interactions energy: -148.144 where: short stacking energy: -58.195 Base-Backbone interact. energy: -0.376 local terms energy: -90.977405 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -15.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -224.716785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.716785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.716785 (E_RNA) where: Base-Base interactions energy: -136.627 where: short stacking energy: -75.977 Base-Backbone interact. energy: 1.172 local terms energy: -89.261107 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -15.869 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: 221 Temperature: 1.300000 Total energy: -131.500802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.500802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.500802 (E_RNA) where: Base-Base interactions energy: -60.254 where: short stacking energy: -49.273 Base-Backbone interact. energy: -0.433 local terms energy: -70.814007 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -4.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -129.204131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.204131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.204131 (E_RNA) where: Base-Base interactions energy: -56.156 where: short stacking energy: -35.413 Base-Backbone interact. energy: -0.605 local terms energy: -72.443888 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: 0.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -402.065949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.065949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.065949 (E_RNA) where: Base-Base interactions energy: -277.470 where: short stacking energy: -122.360 Base-Backbone interact. energy: -0.519 local terms energy: -124.076453 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -401.922161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.922161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.922161 (E_RNA) where: Base-Base interactions energy: -273.681 where: short stacking energy: -120.226 Base-Backbone interact. energy: -0.844 local terms energy: -127.396920 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -389.891943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.891943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.891943 (E_RNA) where: Base-Base interactions energy: -262.750 where: short stacking energy: -119.799 Base-Backbone interact. energy: -0.772 local terms energy: -126.369919 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -354.902347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.902347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.902347 (E_RNA) where: Base-Base interactions energy: -242.598 where: short stacking energy: -126.431 Base-Backbone interact. energy: -0.234 local terms energy: -112.070132 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -320.020312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.020312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.020312 (E_RNA) where: Base-Base interactions energy: -200.634 where: short stacking energy: -105.516 Base-Backbone interact. energy: -0.755 local terms energy: -118.630737 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -278.555342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.555342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.555342 (E_RNA) where: Base-Base interactions energy: -183.885 where: short stacking energy: -82.298 Base-Backbone interact. energy: 2.425 local terms energy: -97.095392 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -21.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -229.998198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.998198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.998198 (E_RNA) where: Base-Base interactions energy: -134.461 where: short stacking energy: -65.102 Base-Backbone interact. energy: -0.682 local terms energy: -94.855834 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -11.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -230.671901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.671901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.671901 (E_RNA) where: Base-Base interactions energy: -150.193 where: short stacking energy: -74.651 Base-Backbone interact. energy: 5.913 local terms energy: -86.391258 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -13.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -148.220191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.220191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.220191 (E_RNA) where: Base-Base interactions energy: -71.633 where: short stacking energy: -58.388 Base-Backbone interact. energy: 2.315 local terms energy: -78.902011 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -10.787 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -9.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -131.272382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.272382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.272382 (E_RNA) where: Base-Base interactions energy: -52.980 where: short stacking energy: -52.423 Base-Backbone interact. energy: -0.266 local terms energy: -78.026542 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -7.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -407.302428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.302428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.302428 (E_RNA) where: Base-Base interactions energy: -278.692 where: short stacking energy: -131.396 Base-Backbone interact. energy: 1.225 local terms energy: -129.835029 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -39.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -407.950275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.950275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.950275 (E_RNA) where: Base-Base interactions energy: -268.802 where: short stacking energy: -124.192 Base-Backbone interact. energy: -0.564 local terms energy: -138.584237 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -392.695804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.695804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.695804 (E_RNA) where: Base-Base interactions energy: -260.435 where: short stacking energy: -118.904 Base-Backbone interact. energy: -1.239 local terms energy: -131.022034 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -33.034 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: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -356.563743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.563743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.563743 (E_RNA) where: Base-Base interactions energy: -232.591 where: short stacking energy: -119.668 Base-Backbone interact. energy: -0.039 local terms energy: -123.933321 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -32.750 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: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -315.480835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.480835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.480835 (E_RNA) where: Base-Base interactions energy: -210.003 where: short stacking energy: -111.015 Base-Backbone interact. energy: 0.076 local terms energy: -105.553564 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -29.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -229.958716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.958716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.958716 (E_RNA) where: Base-Base interactions energy: -135.870 where: short stacking energy: -78.861 Base-Backbone interact. energy: -0.569 local terms energy: -93.518928 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -15.775 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: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -253.918852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.918852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.918852 (E_RNA) where: Base-Base interactions energy: -151.081 where: short stacking energy: -87.554 Base-Backbone interact. energy: -0.346 local terms energy: -102.491496 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -24.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -226.207951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.207951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.207951 (E_RNA) where: Base-Base interactions energy: -144.756 where: short stacking energy: -70.643 Base-Backbone interact. energy: -0.259 local terms energy: -81.192889 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -11.908 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -16.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -146.613238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.613238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.613238 (E_RNA) where: Base-Base interactions energy: -79.821 where: short stacking energy: -50.199 Base-Backbone interact. energy: -0.255 local terms energy: -66.537298 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -1.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -144.951366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.951366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.951366 (E_RNA) where: Base-Base interactions energy: -64.725 where: short stacking energy: -48.449 Base-Backbone interact. energy: -0.127 local terms energy: -80.099533 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -8.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -409.025980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.025980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.025980 (E_RNA) where: Base-Base interactions energy: -282.988 where: short stacking energy: -119.380 Base-Backbone interact. energy: -1.929 local terms energy: -124.108655 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -33.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -392.763431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.763431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.763431 (E_RNA) where: Base-Base interactions energy: -259.698 where: short stacking energy: -116.585 Base-Backbone interact. energy: 0.078 local terms energy: -133.143469 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -34.545 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: 224 Temperature: 1.000000 Total energy: -362.796766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.796766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.796766 (E_RNA) where: Base-Base interactions energy: -235.291 where: short stacking energy: -113.554 Base-Backbone interact. energy: -0.054 local terms energy: -127.451808 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -34.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -371.052050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.052050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.052050 (E_RNA) where: Base-Base interactions energy: -254.275 where: short stacking energy: -114.408 Base-Backbone interact. energy: -0.559 local terms energy: -116.218651 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -29.864 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: 224 Temperature: 1.100000 Total energy: -299.754417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.754417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.754417 (E_RNA) where: Base-Base interactions energy: -185.163 where: short stacking energy: -103.963 Base-Backbone interact. energy: -0.912 local terms energy: -113.678590 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -31.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -234.289388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.289388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.289388 (E_RNA) where: Base-Base interactions energy: -147.056 where: short stacking energy: -72.967 Base-Backbone interact. energy: -0.376 local terms energy: -86.857071 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -14.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -244.652039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.652039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.652039 (E_RNA) where: Base-Base interactions energy: -153.878 where: short stacking energy: -73.689 Base-Backbone interact. energy: -0.058 local terms energy: -90.715882 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -23.014 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: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -254.745369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.745369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.745369 (E_RNA) where: Base-Base interactions energy: -148.280 where: short stacking energy: -82.775 Base-Backbone interact. energy: -0.184 local terms energy: -106.281045 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -19.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -147.956011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.956011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.956011 (E_RNA) where: Base-Base interactions energy: -85.543 where: short stacking energy: -58.882 Base-Backbone interact. energy: 1.143 local terms energy: -63.555923 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -11.104 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: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -125.693828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.693828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.693828 (E_RNA) where: Base-Base interactions energy: -41.767 where: short stacking energy: -38.271 Base-Backbone interact. energy: -0.457 local terms energy: -83.469753 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -5.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -410.726003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.726003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.726003 (E_RNA) where: Base-Base interactions energy: -283.678 where: short stacking energy: -128.862 Base-Backbone interact. energy: -0.017 local terms energy: -127.030861 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -35.964 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: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -399.755896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.755896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.755896 (E_RNA) where: Base-Base interactions energy: -269.323 where: short stacking energy: -142.415 Base-Backbone interact. energy: -0.581 local terms energy: -129.852216 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -370.216655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.216655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.216655 (E_RNA) where: Base-Base interactions energy: -245.290 where: short stacking energy: -117.519 Base-Backbone interact. energy: -0.205 local terms energy: -124.722116 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -373.652218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.652218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.652218 (E_RNA) where: Base-Base interactions energy: -261.148 where: short stacking energy: -113.180 Base-Backbone interact. energy: -0.191 local terms energy: -112.313809 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -32.397 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: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -321.621554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.621554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.621554 (E_RNA) where: Base-Base interactions energy: -206.151 where: short stacking energy: -108.563 Base-Backbone interact. energy: -1.116 local terms energy: -114.353979 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -252.526993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.526993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.526993 (E_RNA) where: Base-Base interactions energy: -160.539 where: short stacking energy: -85.122 Base-Backbone interact. energy: -0.087 local terms energy: -91.901080 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -17.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -226.561100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.561100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.561100 (E_RNA) where: Base-Base interactions energy: -142.466 where: short stacking energy: -54.841 Base-Backbone interact. energy: -0.789 local terms energy: -83.305815 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -3.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -234.067047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.067047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.067047 (E_RNA) where: Base-Base interactions energy: -136.047 where: short stacking energy: -74.994 Base-Backbone interact. energy: -0.114 local terms energy: -97.905955 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -12.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -159.089899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.089899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.089899 (E_RNA) where: Base-Base interactions energy: -67.041 where: short stacking energy: -47.268 Base-Backbone interact. energy: -0.073 local terms energy: -91.975973 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -13.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -118.521099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.521099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.521099 (E_RNA) where: Base-Base interactions energy: -45.433 where: short stacking energy: -45.433 Base-Backbone interact. energy: 1.194 local terms energy: -74.282389 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -3.092 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: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -392.329458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.329458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.329458 (E_RNA) where: Base-Base interactions energy: -263.143 where: short stacking energy: -128.556 Base-Backbone interact. energy: -0.024 local terms energy: -129.162081 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -32.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -407.594961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.594961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.594961 (E_RNA) where: Base-Base interactions energy: -272.908 where: short stacking energy: -130.947 Base-Backbone interact. energy: -0.359 local terms energy: -134.328181 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -37.540 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: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -380.720620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.720620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.720620 (E_RNA) where: Base-Base interactions energy: -255.614 where: short stacking energy: -121.899 Base-Backbone interact. energy: -0.701 local terms energy: -124.405814 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -360.385131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.385131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.385131 (E_RNA) where: Base-Base interactions energy: -236.425 where: short stacking energy: -106.901 Base-Backbone interact. energy: -0.611 local terms energy: -123.349502 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -32.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -319.921874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.921874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.921874 (E_RNA) where: Base-Base interactions energy: -209.198 where: short stacking energy: -101.060 Base-Backbone interact. energy: -1.043 local terms energy: -109.681325 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -25.493 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: 226 Temperature: 1.150000 Total energy: -247.115290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.115290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.115290 (E_RNA) where: Base-Base interactions energy: -151.204 where: short stacking energy: -77.066 Base-Backbone interact. energy: -0.027 local terms energy: -95.884318 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -16.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -253.613312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.613312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.613312 (E_RNA) where: Base-Base interactions energy: -153.028 where: short stacking energy: -72.363 Base-Backbone interact. energy: -0.056 local terms energy: -100.528684 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -16.580 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: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -217.326385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.326385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.326385 (E_RNA) where: Base-Base interactions energy: -138.782 where: short stacking energy: -65.275 Base-Backbone interact. energy: 0.131 local terms energy: -78.675688 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -7.723 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: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -133.376286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.376286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.376286 (E_RNA) where: Base-Base interactions energy: -57.610 where: short stacking energy: -40.059 Base-Backbone interact. energy: -0.483 local terms energy: -75.282383 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -13.261 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -2.038 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: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -125.500416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.500416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.500416 (E_RNA) where: Base-Base interactions energy: -50.957 where: short stacking energy: -38.820 Base-Backbone interact. energy: -0.145 local terms energy: -74.399298 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: 1.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -403.462587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.462587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.462587 (E_RNA) where: Base-Base interactions energy: -278.106 where: short stacking energy: -127.372 Base-Backbone interact. energy: -0.309 local terms energy: -125.047611 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -405.573697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.573697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.573697 (E_RNA) where: Base-Base interactions energy: -271.586 where: short stacking energy: -138.616 Base-Backbone interact. energy: -1.167 local terms energy: -132.821144 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -377.470220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.470220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.470220 (E_RNA) where: Base-Base interactions energy: -258.629 where: short stacking energy: -119.260 Base-Backbone interact. energy: -0.091 local terms energy: -118.749687 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -36.809 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: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -350.805969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.805969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.805969 (E_RNA) where: Base-Base interactions energy: -239.757 where: short stacking energy: -118.697 Base-Backbone interact. energy: -0.051 local terms energy: -110.997852 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -13.223 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: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -327.910710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.910710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.910710 (E_RNA) where: Base-Base interactions energy: -212.125 where: short stacking energy: -113.749 Base-Backbone interact. energy: -0.451 local terms energy: -115.334763 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -29.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -250.962444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.962444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.962444 (E_RNA) where: Base-Base interactions energy: -156.770 where: short stacking energy: -78.105 Base-Backbone interact. energy: -0.191 local terms energy: -94.001971 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -15.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -228.464294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.464294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.464294 (E_RNA) where: Base-Base interactions energy: -136.032 where: short stacking energy: -72.663 Base-Backbone interact. energy: -0.006 local terms energy: -92.426667 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -19.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -222.477631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.477631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.477631 (E_RNA) where: Base-Base interactions energy: -142.689 where: short stacking energy: -69.847 Base-Backbone interact. energy: -0.234 local terms energy: -79.554295 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -5.899 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: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -128.040017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.040017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.040017 (E_RNA) where: Base-Base interactions energy: -46.007 where: short stacking energy: -40.912 Base-Backbone interact. energy: 0.467 local terms energy: -82.500053 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -15.488 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: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -118.115459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.115459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.115459 (E_RNA) where: Base-Base interactions energy: -66.246 where: short stacking energy: -44.942 Base-Backbone interact. energy: -2.175 local terms energy: -49.694518 where: bonds (distance) C4'-P energy: -6.666 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -5.262 tors. eta vs tors. theta energy: -0.731 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: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -410.133399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.133399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.133399 (E_RNA) where: Base-Base interactions energy: -281.241 where: short stacking energy: -133.694 Base-Backbone interact. energy: 0.798 local terms energy: -129.690035 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -36.117 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: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -398.435899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.435899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.435899 (E_RNA) where: Base-Base interactions energy: -274.473 where: short stacking energy: -126.213 Base-Backbone interact. energy: -0.003 local terms energy: -123.960649 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -364.827140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.827140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.827140 (E_RNA) where: Base-Base interactions energy: -242.810 where: short stacking energy: -120.331 Base-Backbone interact. energy: -0.580 local terms energy: -121.437475 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -34.858 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: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -366.695707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.695707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.695707 (E_RNA) where: Base-Base interactions energy: -240.591 where: short stacking energy: -123.105 Base-Backbone interact. energy: -0.001 local terms energy: -126.103491 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -320.218585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.218585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.218585 (E_RNA) where: Base-Base interactions energy: -203.300 where: short stacking energy: -103.057 Base-Backbone interact. energy: -0.180 local terms energy: -116.737829 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -30.726 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: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -243.682223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.682223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.682223 (E_RNA) where: Base-Base interactions energy: -150.410 where: short stacking energy: -74.483 Base-Backbone interact. energy: -0.608 local terms energy: -92.664107 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -14.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -257.718488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.718488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.718488 (E_RNA) where: Base-Base interactions energy: -175.633 where: short stacking energy: -90.439 Base-Backbone interact. energy: -0.969 local terms energy: -81.116267 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -14.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -220.438888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.438888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.438888 (E_RNA) where: Base-Base interactions energy: -134.334 where: short stacking energy: -81.282 Base-Backbone interact. energy: 1.340 local terms energy: -87.444848 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -11.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -145.890545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.890545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.890545 (E_RNA) where: Base-Base interactions energy: -72.204 where: short stacking energy: -68.906 Base-Backbone interact. energy: -0.910 local terms energy: -72.776374 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -7.332 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: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -120.380004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.380004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.380004 (E_RNA) where: Base-Base interactions energy: -43.597 where: short stacking energy: -39.261 Base-Backbone interact. energy: 1.110 local terms energy: -77.893340 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -0.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -414.355586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.355586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.355586 (E_RNA) where: Base-Base interactions energy: -271.999 where: short stacking energy: -124.475 Base-Backbone interact. energy: -0.922 local terms energy: -141.435421 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -36.022 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: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -401.332576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.332576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.332576 (E_RNA) where: Base-Base interactions energy: -272.687 where: short stacking energy: -127.789 Base-Backbone interact. energy: -0.021 local terms energy: -128.623986 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -376.439780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.439780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.439780 (E_RNA) where: Base-Base interactions energy: -244.089 where: short stacking energy: -123.281 Base-Backbone interact. energy: -0.002 local terms energy: -132.348860 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -356.351915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.351915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.351915 (E_RNA) where: Base-Base interactions energy: -246.684 where: short stacking energy: -116.710 Base-Backbone interact. energy: -0.409 local terms energy: -109.259104 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -29.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -333.484122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.484122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.484122 (E_RNA) where: Base-Base interactions energy: -211.918 where: short stacking energy: -115.269 Base-Backbone interact. energy: -1.265 local terms energy: -120.301618 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -29.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -238.730351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.730351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.730351 (E_RNA) where: Base-Base interactions energy: -151.205 where: short stacking energy: -66.235 Base-Backbone interact. energy: -0.240 local terms energy: -87.284677 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -9.025 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: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -258.673993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.673993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.673993 (E_RNA) where: Base-Base interactions energy: -174.466 where: short stacking energy: -76.575 Base-Backbone interact. energy: -0.083 local terms energy: -84.125580 where: bonds (distance) C4'-P energy: -10.733 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: -17.717 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: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -224.293419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.293419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.293419 (E_RNA) where: Base-Base interactions energy: -136.924 where: short stacking energy: -60.004 Base-Backbone interact. energy: 0.040 local terms energy: -87.409545 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: -11.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -128.193567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.193567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.193567 (E_RNA) where: Base-Base interactions energy: -46.861 where: short stacking energy: -45.357 Base-Backbone interact. energy: -0.846 local terms energy: -80.486466 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -5.154 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: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -110.660148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.660148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.660148 (E_RNA) where: Base-Base interactions energy: -39.745 where: short stacking energy: -34.060 Base-Backbone interact. energy: -1.180 local terms energy: -69.735058 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: 0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -414.370413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.370413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.370413 (E_RNA) where: Base-Base interactions energy: -282.019 where: short stacking energy: -137.485 Base-Backbone interact. energy: -0.024 local terms energy: -132.328148 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -37.959 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: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -405.847728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.847728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.847728 (E_RNA) where: Base-Base interactions energy: -276.905 where: short stacking energy: -126.263 Base-Backbone interact. energy: -0.363 local terms energy: -128.579890 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -385.454247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.454247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.454247 (E_RNA) where: Base-Base interactions energy: -258.949 where: short stacking energy: -126.741 Base-Backbone interact. energy: -0.106 local terms energy: -126.399470 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -362.104669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.104669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.104669 (E_RNA) where: Base-Base interactions energy: -245.783 where: short stacking energy: -129.175 Base-Backbone interact. energy: -0.647 local terms energy: -115.674478 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -35.523 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: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -322.203091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.203091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.203091 (E_RNA) where: Base-Base interactions energy: -203.902 where: short stacking energy: -104.530 Base-Backbone interact. energy: 1.390 local terms energy: -119.691064 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -247.538045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.538045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.538045 (E_RNA) where: Base-Base interactions energy: -148.846 where: short stacking energy: -72.843 Base-Backbone interact. energy: -0.138 local terms energy: -98.554483 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -20.046 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: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -236.271397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.271397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.271397 (E_RNA) where: Base-Base interactions energy: -137.585 where: short stacking energy: -66.311 Base-Backbone interact. energy: -0.118 local terms energy: -98.567485 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -14.202 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: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -228.769640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.769640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.769640 (E_RNA) where: Base-Base interactions energy: -142.895 where: short stacking energy: -58.912 Base-Backbone interact. energy: -0.919 local terms energy: -84.955131 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -13.539 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: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -135.892887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.892887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.892887 (E_RNA) where: Base-Base interactions energy: -58.815 where: short stacking energy: -57.184 Base-Backbone interact. energy: -1.578 local terms energy: -75.500617 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -6.583 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: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -117.773387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.773387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.773387 (E_RNA) where: Base-Base interactions energy: -40.460 where: short stacking energy: -38.064 Base-Backbone interact. energy: -0.318 local terms energy: -76.995969 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -16.628 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: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -412.419503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.419503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.419503 (E_RNA) where: Base-Base interactions energy: -285.155 where: short stacking energy: -130.864 Base-Backbone interact. energy: -1.103 local terms energy: -126.161682 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -397.083386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.083386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.083386 (E_RNA) where: Base-Base interactions energy: -263.855 where: short stacking energy: -123.096 Base-Backbone interact. energy: -0.109 local terms energy: -133.119912 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -20.675 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: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -361.640558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.640558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.640558 (E_RNA) where: Base-Base interactions energy: -238.339 where: short stacking energy: -116.586 Base-Backbone interact. energy: -0.624 local terms energy: -122.678082 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -36.596 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: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -366.134973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.134973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.134973 (E_RNA) where: Base-Base interactions energy: -246.493 where: short stacking energy: -117.174 Base-Backbone interact. energy: -0.679 local terms energy: -118.962946 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -32.931 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: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -316.568162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.568162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.568162 (E_RNA) where: Base-Base interactions energy: -210.295 where: short stacking energy: -110.654 Base-Backbone interact. energy: -0.071 local terms energy: -106.201982 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -14.661 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: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -248.426242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.426242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.426242 (E_RNA) where: Base-Base interactions energy: -158.261 where: short stacking energy: -70.502 Base-Backbone interact. energy: -0.194 local terms energy: -89.971603 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -12.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -243.648136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.648136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.648136 (E_RNA) where: Base-Base interactions energy: -141.072 where: short stacking energy: -93.030 Base-Backbone interact. energy: -0.689 local terms energy: -101.886710 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -23.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -243.509486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.509486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.509486 (E_RNA) where: Base-Base interactions energy: -148.931 where: short stacking energy: -72.961 Base-Backbone interact. energy: -0.222 local terms energy: -94.356936 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -14.990 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: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -130.293911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.293911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.293911 (E_RNA) where: Base-Base interactions energy: -51.879 where: short stacking energy: -42.918 Base-Backbone interact. energy: -0.516 local terms energy: -77.898190 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: 5.030 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: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -142.832115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.832115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.832115 (E_RNA) where: Base-Base interactions energy: -67.774 where: short stacking energy: -36.781 Base-Backbone interact. energy: 0.871 local terms energy: -75.929530 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: 4.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -401.712197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.712197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.712197 (E_RNA) where: Base-Base interactions energy: -278.868 where: short stacking energy: -124.668 Base-Backbone interact. energy: -0.295 local terms energy: -122.548975 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -32.098 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: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -396.850841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.850841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.850841 (E_RNA) where: Base-Base interactions energy: -267.657 where: short stacking energy: -130.753 Base-Backbone interact. energy: -0.067 local terms energy: -129.127194 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -35.582 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: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -371.678296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.678296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.678296 (E_RNA) where: Base-Base interactions energy: -248.372 where: short stacking energy: -122.193 Base-Backbone interact. energy: -0.599 local terms energy: -122.707036 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -30.695 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: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -364.279554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.279554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.279554 (E_RNA) where: Base-Base interactions energy: -235.565 where: short stacking energy: -113.521 Base-Backbone interact. energy: -0.519 local terms energy: -128.196249 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -33.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -318.381124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.381124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.381124 (E_RNA) where: Base-Base interactions energy: -212.117 where: short stacking energy: -105.303 Base-Backbone interact. energy: -0.106 local terms energy: -106.157797 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -243.883433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.883433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.883433 (E_RNA) where: Base-Base interactions energy: -143.354 where: short stacking energy: -81.319 Base-Backbone interact. energy: 0.982 local terms energy: -101.511826 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -17.349 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: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -248.708653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.708653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.708653 (E_RNA) where: Base-Base interactions energy: -162.025 where: short stacking energy: -72.428 Base-Backbone interact. energy: -1.064 local terms energy: -85.619435 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -11.719 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: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -224.790728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.790728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.790728 (E_RNA) where: Base-Base interactions energy: -133.090 where: short stacking energy: -62.215 Base-Backbone interact. energy: -0.463 local terms energy: -91.238257 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -12.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -144.078302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.078302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.078302 (E_RNA) where: Base-Base interactions energy: -75.275 where: short stacking energy: -53.381 Base-Backbone interact. energy: 2.827 local terms energy: -71.629877 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -11.146 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: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -118.192563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.192563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.192563 (E_RNA) where: Base-Base interactions energy: -53.731 where: short stacking energy: -44.003 Base-Backbone interact. energy: -0.524 local terms energy: -63.937115 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -12.003 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -2.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -401.349648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.349648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.349648 (E_RNA) where: Base-Base interactions energy: -275.346 where: short stacking energy: -126.029 Base-Backbone interact. energy: -1.974 local terms energy: -124.029889 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -383.807634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.807634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.807634 (E_RNA) where: Base-Base interactions energy: -261.902 where: short stacking energy: -122.503 Base-Backbone interact. energy: -0.110 local terms energy: -121.795819 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -15.798 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: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -389.559310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.559310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.559310 (E_RNA) where: Base-Base interactions energy: -269.795 where: short stacking energy: -122.687 Base-Backbone interact. energy: -0.345 local terms energy: -119.418456 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -371.140934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.140934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.140934 (E_RNA) where: Base-Base interactions energy: -249.583 where: short stacking energy: -124.327 Base-Backbone interact. energy: -0.002 local terms energy: -121.555979 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -328.680919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.680919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.680919 (E_RNA) where: Base-Base interactions energy: -209.423 where: short stacking energy: -110.852 Base-Backbone interact. energy: -0.246 local terms energy: -119.011316 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -28.869 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: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -236.614438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.614438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.614438 (E_RNA) where: Base-Base interactions energy: -141.554 where: short stacking energy: -80.179 Base-Backbone interact. energy: 3.262 local terms energy: -98.322033 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -18.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -232.968007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.968007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.968007 (E_RNA) where: Base-Base interactions energy: -138.277 where: short stacking energy: -74.421 Base-Backbone interact. energy: -0.537 local terms energy: -94.153744 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -16.198 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: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -230.870321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.870321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.870321 (E_RNA) where: Base-Base interactions energy: -133.789 where: short stacking energy: -75.498 Base-Backbone interact. energy: -0.281 local terms energy: -96.800809 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -17.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -139.368836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.368836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.368836 (E_RNA) where: Base-Base interactions energy: -56.643 where: short stacking energy: -46.951 Base-Backbone interact. energy: 1.785 local terms energy: -84.511676 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -4.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -122.970611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.970611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.970611 (E_RNA) where: Base-Base interactions energy: -53.579 where: short stacking energy: -51.283 Base-Backbone interact. energy: -0.179 local terms energy: -69.212976 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -3.129 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: 234 Temperature: 0.900000 Total energy: -388.414842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.414842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.414842 (E_RNA) where: Base-Base interactions energy: -261.076 where: short stacking energy: -114.458 Base-Backbone interact. energy: -1.207 local terms energy: -126.131325 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -34.679 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: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -403.900862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.900862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.900862 (E_RNA) where: Base-Base interactions energy: -274.712 where: short stacking energy: -127.719 Base-Backbone interact. energy: -0.761 local terms energy: -128.427549 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -393.736259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.736259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.736259 (E_RNA) where: Base-Base interactions energy: -263.686 where: short stacking energy: -122.994 Base-Backbone interact. energy: -0.214 local terms energy: -129.836295 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -365.381222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.381222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.381222 (E_RNA) where: Base-Base interactions energy: -237.292 where: short stacking energy: -110.671 Base-Backbone interact. energy: -0.436 local terms energy: -127.653127 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -21.075 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: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -313.482340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.482340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.482340 (E_RNA) where: Base-Base interactions energy: -206.673 where: short stacking energy: -110.751 Base-Backbone interact. energy: -1.578 local terms energy: -105.231159 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -7.707 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: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -258.862212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.862212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.862212 (E_RNA) where: Base-Base interactions energy: -169.563 where: short stacking energy: -107.829 Base-Backbone interact. energy: -0.050 local terms energy: -89.249994 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -19.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -246.484117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.484117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.484117 (E_RNA) where: Base-Base interactions energy: -145.232 where: short stacking energy: -80.307 Base-Backbone interact. energy: -0.164 local terms energy: -101.088676 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -14.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -240.715864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.715864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.715864 (E_RNA) where: Base-Base interactions energy: -140.251 where: short stacking energy: -70.654 Base-Backbone interact. energy: -0.272 local terms energy: -100.192888 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -17.925 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: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -140.254230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.254230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.254230 (E_RNA) where: Base-Base interactions energy: -65.064 where: short stacking energy: -65.064 Base-Backbone interact. energy: 2.759 local terms energy: -77.949552 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -15.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -119.960103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.960103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.960103 (E_RNA) where: Base-Base interactions energy: -53.658 where: short stacking energy: -43.359 Base-Backbone interact. energy: -0.208 local terms energy: -66.093228 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -11.943 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: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -395.519451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.519451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.519451 (E_RNA) where: Base-Base interactions energy: -261.489 where: short stacking energy: -130.942 Base-Backbone interact. energy: -1.734 local terms energy: -132.295731 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -399.445984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.445984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.445984 (E_RNA) where: Base-Base interactions energy: -263.606 where: short stacking energy: -127.564 Base-Backbone interact. energy: -0.061 local terms energy: -135.779195 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -385.741160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.741160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.741160 (E_RNA) where: Base-Base interactions energy: -265.805 where: short stacking energy: -109.094 Base-Backbone interact. energy: -1.535 local terms energy: -118.401181 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -365.330239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.330239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.330239 (E_RNA) where: Base-Base interactions energy: -245.006 where: short stacking energy: -120.805 Base-Backbone interact. energy: 0.527 local terms energy: -120.852078 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -31.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -310.304500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.304500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.304500 (E_RNA) where: Base-Base interactions energy: -203.782 where: short stacking energy: -107.180 Base-Backbone interact. energy: -0.296 local terms energy: -106.226429 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -26.769 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: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -248.257738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.257738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.257738 (E_RNA) where: Base-Base interactions energy: -145.768 where: short stacking energy: -76.563 Base-Backbone interact. energy: -0.223 local terms energy: -102.266833 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -19.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -248.509801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.509801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.509801 (E_RNA) where: Base-Base interactions energy: -160.658 where: short stacking energy: -71.202 Base-Backbone interact. energy: -1.180 local terms energy: -86.672045 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -16.265 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: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -222.425316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.425316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.425316 (E_RNA) where: Base-Base interactions energy: -140.359 where: short stacking energy: -72.565 Base-Backbone interact. energy: 1.918 local terms energy: -83.983688 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -7.127 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: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -139.455223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.455223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.455223 (E_RNA) where: Base-Base interactions energy: -53.456 where: short stacking energy: -43.003 Base-Backbone interact. energy: -0.497 local terms energy: -85.502749 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -3.463 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: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -110.955051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.955051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.955051 (E_RNA) where: Base-Base interactions energy: -45.473 where: short stacking energy: -39.319 Base-Backbone interact. energy: 2.870 local terms energy: -68.352250 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: 2.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -415.430688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.430688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.430688 (E_RNA) where: Base-Base interactions energy: -281.973 where: short stacking energy: -131.272 Base-Backbone interact. energy: -0.417 local terms energy: -133.040424 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -34.173 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: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -383.663234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.663234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.663234 (E_RNA) where: Base-Base interactions energy: -256.258 where: short stacking energy: -139.381 Base-Backbone interact. energy: -0.004 local terms energy: -127.401692 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -17.456 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: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -393.265476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.265476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.265476 (E_RNA) where: Base-Base interactions energy: -268.337 where: short stacking energy: -130.773 Base-Backbone interact. energy: -0.297 local terms energy: -124.632282 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -38.766 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: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -366.598876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.598876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.598876 (E_RNA) where: Base-Base interactions energy: -237.416 where: short stacking energy: -119.490 Base-Backbone interact. energy: -0.127 local terms energy: -129.055186 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -318.345134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.345134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.345134 (E_RNA) where: Base-Base interactions energy: -218.196 where: short stacking energy: -101.139 Base-Backbone interact. energy: -1.935 local terms energy: -98.213950 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -25.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -252.276695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.276695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.276695 (E_RNA) where: Base-Base interactions energy: -143.022 where: short stacking energy: -76.145 Base-Backbone interact. energy: -0.102 local terms energy: -109.152081 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -17.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -228.401805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.401805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.401805 (E_RNA) where: Base-Base interactions energy: -123.090 where: short stacking energy: -76.619 Base-Backbone interact. energy: -0.078 local terms energy: -105.233247 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -16.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -231.167676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.167676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.167676 (E_RNA) where: Base-Base interactions energy: -157.708 where: short stacking energy: -71.388 Base-Backbone interact. energy: -3.073 local terms energy: -70.385980 where: bonds (distance) C4'-P energy: -9.440 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -6.635 tors. eta vs tors. theta energy: -6.111 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: 236 Temperature: 1.300000 Total energy: -126.668332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.668332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.668332 (E_RNA) where: Base-Base interactions energy: -54.970 where: short stacking energy: -49.008 Base-Backbone interact. energy: 2.626 local terms energy: -74.324418 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -2.715 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: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -132.610942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.610942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.610942 (E_RNA) where: Base-Base interactions energy: -49.066 where: short stacking energy: -45.414 Base-Backbone interact. energy: -0.363 local terms energy: -83.181829 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -7.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -408.059720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.059720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.059720 (E_RNA) where: Base-Base interactions energy: -270.319 where: short stacking energy: -120.116 Base-Backbone interact. energy: -1.978 local terms energy: -135.762622 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -32.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -399.056408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.056408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.056408 (E_RNA) where: Base-Base interactions energy: -279.092 where: short stacking energy: -125.829 Base-Backbone interact. energy: -0.264 local terms energy: -119.699976 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -372.837121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.837121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.837121 (E_RNA) where: Base-Base interactions energy: -252.330 where: short stacking energy: -127.635 Base-Backbone interact. energy: -0.686 local terms energy: -119.820748 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -35.797 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: 237 Temperature: 1.050000 Total energy: -355.308860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.308860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.308860 (E_RNA) where: Base-Base interactions energy: -237.272 where: short stacking energy: -118.902 Base-Backbone interact. energy: -0.179 local terms energy: -117.857397 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -319.906370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.906370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.906370 (E_RNA) where: Base-Base interactions energy: -207.570 where: short stacking energy: -99.546 Base-Backbone interact. energy: -0.563 local terms energy: -111.773539 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -14.235 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: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -264.540998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.540998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.540998 (E_RNA) where: Base-Base interactions energy: -164.161 where: short stacking energy: -85.945 Base-Backbone interact. energy: -0.632 local terms energy: -99.747904 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -16.576 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: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -237.416252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.416252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.416252 (E_RNA) where: Base-Base interactions energy: -155.956 where: short stacking energy: -86.734 Base-Backbone interact. energy: 0.148 local terms energy: -81.607433 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -15.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -235.514671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.514671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.514671 (E_RNA) where: Base-Base interactions energy: -138.968 where: short stacking energy: -84.315 Base-Backbone interact. energy: 1.160 local terms energy: -97.706585 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -19.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -148.495636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.495636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.495636 (E_RNA) where: Base-Base interactions energy: -71.659 where: short stacking energy: -70.407 Base-Backbone interact. energy: -0.249 local terms energy: -76.587552 where: bonds (distance) C4'-P energy: -12.781 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -14.071 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: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -119.669042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.669042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.669042 (E_RNA) where: Base-Base interactions energy: -49.881 where: short stacking energy: -39.497 Base-Backbone interact. energy: 1.052 local terms energy: -70.840668 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: 0.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -410.076968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.076968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.076968 (E_RNA) where: Base-Base interactions energy: -284.177 where: short stacking energy: -128.741 Base-Backbone interact. energy: -1.054 local terms energy: -124.845568 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -13.003 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: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -403.403029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.403029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.403029 (E_RNA) where: Base-Base interactions energy: -281.898 where: short stacking energy: -129.901 Base-Backbone interact. energy: -0.136 local terms energy: -121.369245 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -32.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -365.036780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.036780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.036780 (E_RNA) where: Base-Base interactions energy: -251.199 where: short stacking energy: -123.922 Base-Backbone interact. energy: -0.336 local terms energy: -113.501465 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -31.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -367.902809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.902809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.902809 (E_RNA) where: Base-Base interactions energy: -257.871 where: short stacking energy: -123.172 Base-Backbone interact. energy: -0.234 local terms energy: -109.797808 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -14.860 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: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -325.552614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.552614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.552614 (E_RNA) where: Base-Base interactions energy: -212.656 where: short stacking energy: -101.864 Base-Backbone interact. energy: -0.076 local terms energy: -112.820475 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -27.933 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: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -273.245027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.245027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.245027 (E_RNA) where: Base-Base interactions energy: -173.227 where: short stacking energy: -97.090 Base-Backbone interact. energy: -0.151 local terms energy: -99.867376 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -22.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -231.815081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.815081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.815081 (E_RNA) where: Base-Base interactions energy: -146.903 where: short stacking energy: -67.609 Base-Backbone interact. energy: -0.351 local terms energy: -84.560444 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -12.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -213.208915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.208915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.208915 (E_RNA) where: Base-Base interactions energy: -122.157 where: short stacking energy: -55.825 Base-Backbone interact. energy: -0.263 local terms energy: -90.788046 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -7.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -145.652593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.652593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.652593 (E_RNA) where: Base-Base interactions energy: -68.955 where: short stacking energy: -57.743 Base-Backbone interact. energy: -0.044 local terms energy: -76.653746 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -10.320 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: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -119.101957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.101957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.101957 (E_RNA) where: Base-Base interactions energy: -51.016 where: short stacking energy: -47.361 Base-Backbone interact. energy: 1.189 local terms energy: -69.275293 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -4.705 tors. eta vs tors. theta energy: -6.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -414.081356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.081356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.081356 (E_RNA) where: Base-Base interactions energy: -283.662 where: short stacking energy: -121.437 Base-Backbone interact. energy: 1.022 local terms energy: -131.441331 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -33.548 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: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -409.731146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.731146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.731146 (E_RNA) where: Base-Base interactions energy: -276.549 where: short stacking energy: -132.387 Base-Backbone interact. energy: -0.014 local terms energy: -133.167242 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -363.532893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.532893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.532893 (E_RNA) where: Base-Base interactions energy: -240.890 where: short stacking energy: -118.953 Base-Backbone interact. energy: -0.100 local terms energy: -122.542738 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -366.153830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.153830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.153830 (E_RNA) where: Base-Base interactions energy: -248.082 where: short stacking energy: -111.479 Base-Backbone interact. energy: -0.514 local terms energy: -117.558154 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -31.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -320.679312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.679312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.679312 (E_RNA) where: Base-Base interactions energy: -216.986 where: short stacking energy: -108.495 Base-Backbone interact. energy: -0.388 local terms energy: -103.305166 where: bonds (distance) C4'-P energy: -9.385 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -29.026 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: 239 Temperature: 1.150000 Total energy: -254.012982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.012982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.012982 (E_RNA) where: Base-Base interactions energy: -142.651 where: short stacking energy: -87.840 Base-Backbone interact. energy: -1.210 local terms energy: -110.152058 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -22.015 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: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -241.768582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.768582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.768582 (E_RNA) where: Base-Base interactions energy: -144.636 where: short stacking energy: -72.611 Base-Backbone interact. energy: -1.422 local terms energy: -95.710748 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -12.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -222.812801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.812801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.812801 (E_RNA) where: Base-Base interactions energy: -125.871 where: short stacking energy: -58.431 Base-Backbone interact. energy: -1.565 local terms energy: -95.377075 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -9.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -129.904274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.904274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.904274 (E_RNA) where: Base-Base interactions energy: -58.388 where: short stacking energy: -47.645 Base-Backbone interact. energy: 0.408 local terms energy: -71.924481 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -3.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -127.783569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.783569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.783569 (E_RNA) where: Base-Base interactions energy: -52.961 where: short stacking energy: -36.772 Base-Backbone interact. energy: -0.556 local terms energy: -74.266939 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: 3.515 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: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -413.356178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.356178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.356178 (E_RNA) where: Base-Base interactions energy: -287.518 where: short stacking energy: -131.058 Base-Backbone interact. energy: 2.068 local terms energy: -127.906469 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -404.162709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.162709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.162709 (E_RNA) where: Base-Base interactions energy: -270.526 where: short stacking energy: -128.445 Base-Backbone interact. energy: -1.657 local terms energy: -131.979009 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -388.028954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.028954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.028954 (E_RNA) where: Base-Base interactions energy: -264.438 where: short stacking energy: -120.840 Base-Backbone interact. energy: -0.245 local terms energy: -123.346310 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -33.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -361.323073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.323073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.323073 (E_RNA) where: Base-Base interactions energy: -236.226 where: short stacking energy: -118.532 Base-Backbone interact. energy: -1.372 local terms energy: -123.725059 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -33.159 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: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -332.407656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.407656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.407656 (E_RNA) where: Base-Base interactions energy: -215.146 where: short stacking energy: -105.848 Base-Backbone interact. energy: -0.128 local terms energy: -117.133654 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -31.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -241.453539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.453539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.453539 (E_RNA) where: Base-Base interactions energy: -157.092 where: short stacking energy: -65.292 Base-Backbone interact. energy: -0.452 local terms energy: -83.909092 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -5.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -232.994518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.994518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.994518 (E_RNA) where: Base-Base interactions energy: -153.132 where: short stacking energy: -65.818 Base-Backbone interact. energy: -1.367 local terms energy: -78.496010 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -8.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -220.004700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.004700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.004700 (E_RNA) where: Base-Base interactions energy: -134.113 where: short stacking energy: -62.720 Base-Backbone interact. energy: -0.340 local terms energy: -85.551902 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -14.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -132.285024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.285024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.285024 (E_RNA) where: Base-Base interactions energy: -57.584 where: short stacking energy: -39.419 Base-Backbone interact. energy: -0.687 local terms energy: -74.014055 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: 1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -115.892818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.892818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.892818 (E_RNA) where: Base-Base interactions energy: -41.383 where: short stacking energy: -40.621 Base-Backbone interact. energy: -0.015 local terms energy: -74.495255 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -7.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -420.853529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.853529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.853529 (E_RNA) where: Base-Base interactions energy: -281.948 where: short stacking energy: -128.406 Base-Backbone interact. energy: -0.708 local terms energy: -138.197762 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -21.792 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: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -404.964499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.964499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.964499 (E_RNA) where: Base-Base interactions energy: -279.085 where: short stacking energy: -134.774 Base-Backbone interact. energy: -0.009 local terms energy: -125.870861 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -380.702105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.702105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.702105 (E_RNA) where: Base-Base interactions energy: -258.071 where: short stacking energy: -130.232 Base-Backbone interact. energy: -0.000 local terms energy: -122.631199 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -362.104609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.104609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.104609 (E_RNA) where: Base-Base interactions energy: -235.468 where: short stacking energy: -114.522 Base-Backbone interact. energy: -0.116 local terms energy: -126.520327 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -340.098740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.098740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.098740 (E_RNA) where: Base-Base interactions energy: -217.184 where: short stacking energy: -119.485 Base-Backbone interact. energy: -0.385 local terms energy: -122.530054 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -287.560112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.560112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.560112 (E_RNA) where: Base-Base interactions energy: -186.086 where: short stacking energy: -99.526 Base-Backbone interact. energy: -1.125 local terms energy: -100.348955 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -16.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -233.240736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.240736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.240736 (E_RNA) where: Base-Base interactions energy: -142.010 where: short stacking energy: -64.373 Base-Backbone interact. energy: -0.929 local terms energy: -90.301000 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -7.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -222.741891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.741891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.741891 (E_RNA) where: Base-Base interactions energy: -136.273 where: short stacking energy: -76.056 Base-Backbone interact. energy: -0.999 local terms energy: -85.469661 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -12.412 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: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -139.526086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.526086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.526086 (E_RNA) where: Base-Base interactions energy: -66.079 where: short stacking energy: -58.896 Base-Backbone interact. energy: -0.205 local terms energy: -73.241866 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -12.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -135.514040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.514040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.514040 (E_RNA) where: Base-Base interactions energy: -61.983 where: short stacking energy: -42.746 Base-Backbone interact. energy: -1.121 local terms energy: -72.410161 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -3.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -415.510884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.510884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.510884 (E_RNA) where: Base-Base interactions energy: -282.240 where: short stacking energy: -135.817 Base-Backbone interact. energy: -1.269 local terms energy: -132.001899 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -37.495 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: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -392.803507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.803507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.803507 (E_RNA) where: Base-Base interactions energy: -267.562 where: short stacking energy: -123.031 Base-Backbone interact. energy: -0.044 local terms energy: -125.198214 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -383.168887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.168887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.168887 (E_RNA) where: Base-Base interactions energy: -255.427 where: short stacking energy: -127.773 Base-Backbone interact. energy: -0.592 local terms energy: -127.150507 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -36.638 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: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -360.489103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.489103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.489103 (E_RNA) where: Base-Base interactions energy: -236.342 where: short stacking energy: -119.391 Base-Backbone interact. energy: -1.185 local terms energy: -122.962458 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -287.487698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.487698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.487698 (E_RNA) where: Base-Base interactions energy: -184.273 where: short stacking energy: -101.777 Base-Backbone interact. energy: -0.275 local terms energy: -102.939593 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -26.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -320.824147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.824147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.824147 (E_RNA) where: Base-Base interactions energy: -205.875 where: short stacking energy: -110.020 Base-Backbone interact. energy: -0.352 local terms energy: -114.597438 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -32.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -263.708371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.708371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.708371 (E_RNA) where: Base-Base interactions energy: -180.579 where: short stacking energy: -90.343 Base-Backbone interact. energy: -0.449 local terms energy: -82.679812 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -18.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -212.227520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.227520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.227520 (E_RNA) where: Base-Base interactions energy: -123.495 where: short stacking energy: -69.819 Base-Backbone interact. energy: -0.132 local terms energy: -88.600260 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -10.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -130.699425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.699425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.699425 (E_RNA) where: Base-Base interactions energy: -44.894 where: short stacking energy: -37.678 Base-Backbone interact. energy: -0.723 local terms energy: -85.083050 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -17.519 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: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -123.548863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.548863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.548863 (E_RNA) where: Base-Base interactions energy: -50.251 where: short stacking energy: -44.632 Base-Backbone interact. energy: -0.284 local terms energy: -73.013107 where: bonds (distance) C4'-P energy: -12.726 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -15.341 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: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -416.989305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.989305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.989305 (E_RNA) where: Base-Base interactions energy: -293.104 where: short stacking energy: -131.044 Base-Backbone interact. energy: -0.462 local terms energy: -123.423647 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -33.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -381.022736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.022736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.022736 (E_RNA) where: Base-Base interactions energy: -252.738 where: short stacking energy: -123.384 Base-Backbone interact. energy: -0.607 local terms energy: -127.678209 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -30.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -391.689469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.689469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.689469 (E_RNA) where: Base-Base interactions energy: -270.952 where: short stacking energy: -120.108 Base-Backbone interact. energy: -0.196 local terms energy: -120.541403 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -33.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -361.582718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.582718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.582718 (E_RNA) where: Base-Base interactions energy: -240.745 where: short stacking energy: -119.065 Base-Backbone interact. energy: -0.027 local terms energy: -120.810862 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -299.136896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.136896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.136896 (E_RNA) where: Base-Base interactions energy: -197.326 where: short stacking energy: -91.121 Base-Backbone interact. energy: 0.445 local terms energy: -102.255500 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -19.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -295.183295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.183295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.183295 (E_RNA) where: Base-Base interactions energy: -193.286 where: short stacking energy: -98.939 Base-Backbone interact. energy: -0.043 local terms energy: -101.853753 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -23.753 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: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -241.386855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.386855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.386855 (E_RNA) where: Base-Base interactions energy: -169.343 where: short stacking energy: -84.278 Base-Backbone interact. energy: -0.290 local terms energy: -71.754441 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -5.704 tors. eta vs tors. theta energy: -14.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -204.998063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.998063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.998063 (E_RNA) where: Base-Base interactions energy: -114.337 where: short stacking energy: -64.877 Base-Backbone interact. energy: -0.082 local terms energy: -90.579272 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -13.274 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: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -139.206457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.206457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.206457 (E_RNA) where: Base-Base interactions energy: -52.534 where: short stacking energy: -49.579 Base-Backbone interact. energy: -1.243 local terms energy: -85.429800 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -13.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -123.229398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.229398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.229398 (E_RNA) where: Base-Base interactions energy: -51.488 where: short stacking energy: -33.737 Base-Backbone interact. energy: -0.838 local terms energy: -70.902988 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -10.952 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: 1.956 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: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -411.698446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.698446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.698446 (E_RNA) where: Base-Base interactions energy: -274.924 where: short stacking energy: -131.025 Base-Backbone interact. energy: -1.122 local terms energy: -135.652351 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -21.867 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: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -392.309745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.309745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.309745 (E_RNA) where: Base-Base interactions energy: -260.590 where: short stacking energy: -128.935 Base-Backbone interact. energy: -1.020 local terms energy: -130.700186 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -364.579692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.579692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.579692 (E_RNA) where: Base-Base interactions energy: -240.868 where: short stacking energy: -123.843 Base-Backbone interact. energy: -0.062 local terms energy: -123.650017 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -387.371791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.371791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.371791 (E_RNA) where: Base-Base interactions energy: -270.090 where: short stacking energy: -126.219 Base-Backbone interact. energy: -1.099 local terms energy: -116.183076 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -310.891573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.891573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.891573 (E_RNA) where: Base-Base interactions energy: -208.236 where: short stacking energy: -103.856 Base-Backbone interact. energy: -0.016 local terms energy: -102.638766 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -28.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -287.398451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.398451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.398451 (E_RNA) where: Base-Base interactions energy: -184.864 where: short stacking energy: -86.308 Base-Backbone interact. energy: -0.662 local terms energy: -101.873087 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -19.456 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: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -226.368175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.368175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.368175 (E_RNA) where: Base-Base interactions energy: -143.081 where: short stacking energy: -91.118 Base-Backbone interact. energy: -0.031 local terms energy: -83.255632 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -17.043 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: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -225.009787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.009787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.009787 (E_RNA) where: Base-Base interactions energy: -143.301 where: short stacking energy: -74.914 Base-Backbone interact. energy: -0.507 local terms energy: -81.202127 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -12.503 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: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -159.175524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.175524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.175524 (E_RNA) where: Base-Base interactions energy: -69.704 where: short stacking energy: -58.502 Base-Backbone interact. energy: 0.619 local terms energy: -90.089843 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -7.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -121.327653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.327653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.327653 (E_RNA) where: Base-Base interactions energy: -43.597 where: short stacking energy: -39.976 Base-Backbone interact. energy: -0.385 local terms energy: -77.346136 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -9.616 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: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -407.782908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.782908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.782908 (E_RNA) where: Base-Base interactions energy: -274.596 where: short stacking energy: -124.808 Base-Backbone interact. energy: -0.080 local terms energy: -133.106752 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -32.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -395.941936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.941936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.941936 (E_RNA) where: Base-Base interactions energy: -273.556 where: short stacking energy: -140.763 Base-Backbone interact. energy: -0.007 local terms energy: -122.379639 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -368.002403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.002403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.002403 (E_RNA) where: Base-Base interactions energy: -239.522 where: short stacking energy: -115.323 Base-Backbone interact. energy: -0.409 local terms energy: -128.070763 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -17.371 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: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -372.689341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.689341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.689341 (E_RNA) where: Base-Base interactions energy: -260.755 where: short stacking energy: -125.862 Base-Backbone interact. energy: -0.006 local terms energy: -111.929033 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -27.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -293.198270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.198270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.198270 (E_RNA) where: Base-Base interactions energy: -184.761 where: short stacking energy: -104.095 Base-Backbone interact. energy: -0.644 local terms energy: -107.793101 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -278.758967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.758967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.758967 (E_RNA) where: Base-Base interactions energy: -183.109 where: short stacking energy: -82.358 Base-Backbone interact. energy: 0.661 local terms energy: -96.310243 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -11.202 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: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -264.434667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.434667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.434667 (E_RNA) where: Base-Base interactions energy: -154.113 where: short stacking energy: -87.745 Base-Backbone interact. energy: 1.093 local terms energy: -111.415387 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -24.201 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: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -233.534840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.534840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.534840 (E_RNA) where: Base-Base interactions energy: -136.318 where: short stacking energy: -74.589 Base-Backbone interact. energy: 0.649 local terms energy: -97.866253 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -11.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -142.132784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.132784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.132784 (E_RNA) where: Base-Base interactions energy: -57.970 where: short stacking energy: -55.121 Base-Backbone interact. energy: -0.171 local terms energy: -83.991966 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -7.923 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: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -127.202887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.202887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.202887 (E_RNA) where: Base-Base interactions energy: -46.160 where: short stacking energy: -38.921 Base-Backbone interact. energy: -0.460 local terms energy: -80.583619 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -4.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -408.398870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.398870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.398870 (E_RNA) where: Base-Base interactions energy: -279.705 where: short stacking energy: -119.220 Base-Backbone interact. energy: 0.036 local terms energy: -128.730290 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -31.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -384.858802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.858802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.858802 (E_RNA) where: Base-Base interactions energy: -256.205 where: short stacking energy: -127.275 Base-Backbone interact. energy: -0.091 local terms energy: -128.563102 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -37.011 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: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -370.409158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.409158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.409158 (E_RNA) where: Base-Base interactions energy: -243.507 where: short stacking energy: -119.298 Base-Backbone interact. energy: -0.922 local terms energy: -125.980040 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -35.418 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: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -375.887137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.887137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.887137 (E_RNA) where: Base-Base interactions energy: -256.194 where: short stacking energy: -117.758 Base-Backbone interact. energy: -0.891 local terms energy: -118.802740 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -33.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -283.276202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.276202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.276202 (E_RNA) where: Base-Base interactions energy: -187.862 where: short stacking energy: -99.189 Base-Backbone interact. energy: -0.322 local terms energy: -95.092317 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -20.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -302.816412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.816412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.816412 (E_RNA) where: Base-Base interactions energy: -195.475 where: short stacking energy: -106.079 Base-Backbone interact. energy: -1.163 local terms energy: -106.177809 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -22.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -239.031856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.031856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.031856 (E_RNA) where: Base-Base interactions energy: -151.467 where: short stacking energy: -79.286 Base-Backbone interact. energy: 0.299 local terms energy: -87.864105 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -16.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -226.700809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.700809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.700809 (E_RNA) where: Base-Base interactions energy: -147.134 where: short stacking energy: -59.168 Base-Backbone interact. energy: -1.255 local terms energy: -78.311554 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -7.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -117.720011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.720011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.720011 (E_RNA) where: Base-Base interactions energy: -38.895 where: short stacking energy: -38.546 Base-Backbone interact. energy: 0.524 local terms energy: -79.349373 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -0.182 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: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -117.669885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.669885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.669885 (E_RNA) where: Base-Base interactions energy: -52.486 where: short stacking energy: -37.959 Base-Backbone interact. energy: -0.175 local terms energy: -65.009238 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -4.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -410.917265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.917265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.917265 (E_RNA) where: Base-Base interactions energy: -279.636 where: short stacking energy: -122.780 Base-Backbone interact. energy: -1.262 local terms energy: -130.019349 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -37.164 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: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -387.574848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.574848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.574848 (E_RNA) where: Base-Base interactions energy: -260.785 where: short stacking energy: -128.969 Base-Backbone interact. energy: -0.002 local terms energy: -126.787675 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -35.856 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: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -370.112931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.112931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.112931 (E_RNA) where: Base-Base interactions energy: -253.374 where: short stacking energy: -121.699 Base-Backbone interact. energy: -0.261 local terms energy: -116.477491 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -30.381 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: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -389.037040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.037040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.037040 (E_RNA) where: Base-Base interactions energy: -262.776 where: short stacking energy: -112.932 Base-Backbone interact. energy: -1.324 local terms energy: -124.937026 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -32.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -309.618993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.618993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.618993 (E_RNA) where: Base-Base interactions energy: -197.597 where: short stacking energy: -96.232 Base-Backbone interact. energy: -0.058 local terms energy: -111.963552 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -20.631 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: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -265.666523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.666523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.666523 (E_RNA) where: Base-Base interactions energy: -168.402 where: short stacking energy: -85.675 Base-Backbone interact. energy: 1.086 local terms energy: -98.350484 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -18.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -223.269669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.269669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.269669 (E_RNA) where: Base-Base interactions energy: -128.541 where: short stacking energy: -74.270 Base-Backbone interact. energy: -0.267 local terms energy: -94.462427 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -14.249 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: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -232.416052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.416052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.416052 (E_RNA) where: Base-Base interactions energy: -159.595 where: short stacking energy: -69.123 Base-Backbone interact. energy: 0.262 local terms energy: -73.083185 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -12.157 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -6.235 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: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -134.208434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.208434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.208434 (E_RNA) where: Base-Base interactions energy: -51.851 where: short stacking energy: -50.592 Base-Backbone interact. energy: -0.169 local terms energy: -82.188621 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -8.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -122.016654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.016654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.016654 (E_RNA) where: Base-Base interactions energy: -51.819 where: short stacking energy: -51.343 Base-Backbone interact. energy: -0.342 local terms energy: -69.855748 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -1.744 tors. eta vs tors. theta energy: -6.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -413.127991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.127991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.127991 (E_RNA) where: Base-Base interactions energy: -282.975 where: short stacking energy: -132.479 Base-Backbone interact. energy: -1.380 local terms energy: -128.773573 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -33.252 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: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -388.385646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.385646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.385646 (E_RNA) where: Base-Base interactions energy: -257.484 where: short stacking energy: -135.015 Base-Backbone interact. energy: -0.003 local terms energy: -130.899108 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -38.796 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: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -394.694657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.694657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.694657 (E_RNA) where: Base-Base interactions energy: -269.796 where: short stacking energy: -129.338 Base-Backbone interact. energy: -0.191 local terms energy: -124.707669 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -358.366913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.366913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.366913 (E_RNA) where: Base-Base interactions energy: -241.768 where: short stacking energy: -120.967 Base-Backbone interact. energy: -0.701 local terms energy: -115.898496 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -14.836 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: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -309.308399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.308399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.308399 (E_RNA) where: Base-Base interactions energy: -194.933 where: short stacking energy: -98.606 Base-Backbone interact. energy: -0.108 local terms energy: -114.267200 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -27.531 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: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -279.343251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.343251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.343251 (E_RNA) where: Base-Base interactions energy: -176.892 where: short stacking energy: -96.870 Base-Backbone interact. energy: -0.130 local terms energy: -102.321391 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -6.621 tors. eta vs tors. theta energy: -23.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -216.154063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.154063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.154063 (E_RNA) where: Base-Base interactions energy: -127.936 where: short stacking energy: -62.700 Base-Backbone interact. energy: -0.142 local terms energy: -88.076196 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -11.951 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: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -206.579809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.579809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.579809 (E_RNA) where: Base-Base interactions energy: -126.211 where: short stacking energy: -57.830 Base-Backbone interact. energy: 0.195 local terms energy: -80.563541 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -2.729 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: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -126.956745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.956745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.956745 (E_RNA) where: Base-Base interactions energy: -60.413 where: short stacking energy: -42.061 Base-Backbone interact. energy: -0.232 local terms energy: -66.312109 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: 3.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -120.371388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.371388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.371388 (E_RNA) where: Base-Base interactions energy: -56.007 where: short stacking energy: -42.827 Base-Backbone interact. energy: -1.502 local terms energy: -62.862157 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: 4.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -404.938302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.938302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.938302 (E_RNA) where: Base-Base interactions energy: -279.115 where: short stacking energy: -133.502 Base-Backbone interact. energy: -0.515 local terms energy: -125.308848 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -34.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -395.252030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.252030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.252030 (E_RNA) where: Base-Base interactions energy: -263.984 where: short stacking energy: -130.418 Base-Backbone interact. energy: -0.260 local terms energy: -131.008045 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -36.948 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: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -388.743468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.743468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.743468 (E_RNA) where: Base-Base interactions energy: -256.968 where: short stacking energy: -120.486 Base-Backbone interact. energy: -2.602 local terms energy: -129.173277 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -31.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -363.253869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.253869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.253869 (E_RNA) where: Base-Base interactions energy: -243.514 where: short stacking energy: -112.201 Base-Backbone interact. energy: -0.842 local terms energy: -118.898761 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -29.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -316.249381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.249381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.249381 (E_RNA) where: Base-Base interactions energy: -202.706 where: short stacking energy: -109.588 Base-Backbone interact. energy: -0.325 local terms energy: -113.218009 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -32.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -238.903372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.903372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.903372 (E_RNA) where: Base-Base interactions energy: -150.037 where: short stacking energy: -74.265 Base-Backbone interact. energy: -0.216 local terms energy: -88.650686 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -13.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -274.219077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.219077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.219077 (E_RNA) where: Base-Base interactions energy: -169.374 where: short stacking energy: -92.794 Base-Backbone interact. energy: -0.101 local terms energy: -104.744403 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -24.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -226.593557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.593557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.593557 (E_RNA) where: Base-Base interactions energy: -131.018 where: short stacking energy: -82.151 Base-Backbone interact. energy: -0.193 local terms energy: -95.383356 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -19.378 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: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -138.402424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.402424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.402424 (E_RNA) where: Base-Base interactions energy: -44.560 where: short stacking energy: -44.379 Base-Backbone interact. energy: -0.265 local terms energy: -93.576878 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -0.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -139.007585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.007585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.007585 (E_RNA) where: Base-Base interactions energy: -57.869 where: short stacking energy: -41.517 Base-Backbone interact. energy: 2.024 local terms energy: -83.162821 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -1.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -401.672866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.672866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.672866 (E_RNA) where: Base-Base interactions energy: -258.864 where: short stacking energy: -131.087 Base-Backbone interact. energy: -0.001 local terms energy: -142.807593 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -408.190855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.190855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.190855 (E_RNA) where: Base-Base interactions energy: -279.240 where: short stacking energy: -127.628 Base-Backbone interact. energy: -1.091 local terms energy: -127.860065 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -364.843794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.843794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.843794 (E_RNA) where: Base-Base interactions energy: -239.198 where: short stacking energy: -114.269 Base-Backbone interact. energy: -0.065 local terms energy: -125.580768 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -382.575059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.575059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.575059 (E_RNA) where: Base-Base interactions energy: -266.211 where: short stacking energy: -134.193 Base-Backbone interact. energy: -0.024 local terms energy: -116.340499 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -317.665838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.665838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.665838 (E_RNA) where: Base-Base interactions energy: -208.331 where: short stacking energy: -109.751 Base-Backbone interact. energy: -0.007 local terms energy: -109.327478 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -12.738 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: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -247.672179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.672179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.672179 (E_RNA) where: Base-Base interactions energy: -153.484 where: short stacking energy: -86.187 Base-Backbone interact. energy: -0.378 local terms energy: -93.810050 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -18.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -230.203988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.203988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.203988 (E_RNA) where: Base-Base interactions energy: -130.252 where: short stacking energy: -76.240 Base-Backbone interact. energy: -0.211 local terms energy: -99.741113 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -20.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -234.409507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.409507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.409507 (E_RNA) where: Base-Base interactions energy: -145.359 where: short stacking energy: -71.381 Base-Backbone interact. energy: -0.478 local terms energy: -88.571947 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -21.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -148.519095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.519095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.519095 (E_RNA) where: Base-Base interactions energy: -70.136 where: short stacking energy: -44.595 Base-Backbone interact. energy: -0.596 local terms energy: -77.786898 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -0.923 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: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -123.278019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.278019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.278019 (E_RNA) where: Base-Base interactions energy: -54.182 where: short stacking energy: -38.627 Base-Backbone interact. energy: -0.200 local terms energy: -68.896164 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -3.045 tors. eta vs tors. theta energy: 0.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -393.714068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.714068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.714068 (E_RNA) where: Base-Base interactions energy: -268.814 where: short stacking energy: -122.603 Base-Backbone interact. energy: -0.296 local terms energy: -124.603849 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -15.167 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: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -405.774981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.774981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.774981 (E_RNA) where: Base-Base interactions energy: -279.603 where: short stacking energy: -137.383 Base-Backbone interact. energy: -0.001 local terms energy: -126.171050 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -362.995561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.995561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.995561 (E_RNA) where: Base-Base interactions energy: -239.850 where: short stacking energy: -113.968 Base-Backbone interact. energy: -0.814 local terms energy: -122.332274 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -31.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -386.908088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.908088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.908088 (E_RNA) where: Base-Base interactions energy: -267.972 where: short stacking energy: -139.091 Base-Backbone interact. energy: -0.098 local terms energy: -118.838011 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -40.792 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: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -312.489906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.489906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.489906 (E_RNA) where: Base-Base interactions energy: -206.600 where: short stacking energy: -102.607 Base-Backbone interact. energy: -0.631 local terms energy: -105.259208 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -234.864375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.864375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.864375 (E_RNA) where: Base-Base interactions energy: -147.241 where: short stacking energy: -71.683 Base-Backbone interact. energy: -1.177 local terms energy: -86.445947 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -16.171 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: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -242.178550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.178550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.178550 (E_RNA) where: Base-Base interactions energy: -135.534 where: short stacking energy: -71.073 Base-Backbone interact. energy: -0.213 local terms energy: -106.431710 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -21.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -221.846940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.846940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.846940 (E_RNA) where: Base-Base interactions energy: -139.584 where: short stacking energy: -74.678 Base-Backbone interact. energy: -0.293 local terms energy: -81.969904 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -15.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -140.008924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.008924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.008924 (E_RNA) where: Base-Base interactions energy: -51.720 where: short stacking energy: -49.325 Base-Backbone interact. energy: 2.297 local terms energy: -90.586520 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -5.317 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: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -143.138366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.138366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.138366 (E_RNA) where: Base-Base interactions energy: -75.238 where: short stacking energy: -40.895 Base-Backbone interact. energy: 0.669 local terms energy: -68.569088 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -2.847 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: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -402.197697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.197697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.197697 (E_RNA) where: Base-Base interactions energy: -273.629 where: short stacking energy: -131.603 Base-Backbone interact. energy: -0.023 local terms energy: -128.545313 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -397.462122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.462122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.462122 (E_RNA) where: Base-Base interactions energy: -264.569 where: short stacking energy: -130.691 Base-Backbone interact. energy: -0.552 local terms energy: -132.341313 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -37.361 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: 252 Temperature: 1.000000 Total energy: -390.337401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.337401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.337401 (E_RNA) where: Base-Base interactions energy: -269.528 where: short stacking energy: -128.175 Base-Backbone interact. energy: -0.528 local terms energy: -120.280918 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -13.076 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: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -352.457936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.457936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.457936 (E_RNA) where: Base-Base interactions energy: -232.299 where: short stacking energy: -115.580 Base-Backbone interact. energy: -0.458 local terms energy: -119.701139 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -266.844409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.844409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.844409 (E_RNA) where: Base-Base interactions energy: -156.637 where: short stacking energy: -91.055 Base-Backbone interact. energy: -0.021 local terms energy: -110.186144 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -22.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -310.835785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.835785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.835785 (E_RNA) where: Base-Base interactions energy: -199.869 where: short stacking energy: -97.380 Base-Backbone interact. energy: -0.993 local terms energy: -109.973034 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -28.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -242.953721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.953721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.953721 (E_RNA) where: Base-Base interactions energy: -148.600 where: short stacking energy: -75.969 Base-Backbone interact. energy: 0.626 local terms energy: -94.979030 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -16.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -221.275720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.275720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.275720 (E_RNA) where: Base-Base interactions energy: -137.121 where: short stacking energy: -69.175 Base-Backbone interact. energy: -1.846 local terms energy: -82.308994 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -5.216 tors. eta vs tors. theta energy: -13.598 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: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -138.976608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.976608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.976608 (E_RNA) where: Base-Base interactions energy: -70.871 where: short stacking energy: -50.878 Base-Backbone interact. energy: -0.850 local terms energy: -67.256164 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -10.820 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: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -121.669167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.669167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.669167 (E_RNA) where: Base-Base interactions energy: -45.318 where: short stacking energy: -43.666 Base-Backbone interact. energy: -0.692 local terms energy: -75.658908 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: 3.039 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: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -400.347651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.347651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.347651 (E_RNA) where: Base-Base interactions energy: -281.394 where: short stacking energy: -127.134 Base-Backbone interact. energy: -0.035 local terms energy: -118.918097 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -388.885074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.885074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.885074 (E_RNA) where: Base-Base interactions energy: -262.430 where: short stacking energy: -124.683 Base-Backbone interact. energy: 0.235 local terms energy: -126.690020 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -395.524400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.524400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.524400 (E_RNA) where: Base-Base interactions energy: -266.628 where: short stacking energy: -125.063 Base-Backbone interact. energy: -0.522 local terms energy: -128.373898 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -35.124 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: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -272.283576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.283576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.283576 (E_RNA) where: Base-Base interactions energy: -169.334 where: short stacking energy: -87.037 Base-Backbone interact. energy: -1.788 local terms energy: -101.161988 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -21.171 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: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -347.259558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.259558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.259558 (E_RNA) where: Base-Base interactions energy: -228.929 where: short stacking energy: -109.732 Base-Backbone interact. energy: -0.926 local terms energy: -117.404581 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -31.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -302.829535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.829535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.829535 (E_RNA) where: Base-Base interactions energy: -195.479 where: short stacking energy: -104.425 Base-Backbone interact. energy: -0.088 local terms energy: -107.262817 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -10.112 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: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -230.100844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.100844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.100844 (E_RNA) where: Base-Base interactions energy: -148.428 where: short stacking energy: -61.801 Base-Backbone interact. energy: -0.042 local terms energy: -81.631364 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -4.422 tors. eta vs tors. theta energy: -11.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -228.237937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.237937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.237937 (E_RNA) where: Base-Base interactions energy: -128.876 where: short stacking energy: -63.101 Base-Backbone interact. energy: -0.927 local terms energy: -98.434852 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -11.874 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: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -147.642084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.642084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.642084 (E_RNA) where: Base-Base interactions energy: -71.160 where: short stacking energy: -69.832 Base-Backbone interact. energy: -0.228 local terms energy: -76.253916 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -11.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -122.189423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.189423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.189423 (E_RNA) where: Base-Base interactions energy: -62.233 where: short stacking energy: -37.260 Base-Backbone interact. energy: -0.699 local terms energy: -59.256927 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -11.917 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -0.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -373.063516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.063516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.063516 (E_RNA) where: Base-Base interactions energy: -252.410 where: short stacking energy: -117.127 Base-Backbone interact. energy: -1.169 local terms energy: -119.483970 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -404.984778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.984778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.984778 (E_RNA) where: Base-Base interactions energy: -278.430 where: short stacking energy: -125.665 Base-Backbone interact. energy: -0.389 local terms energy: -126.165856 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -33.049 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: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -393.327554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.327554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.327554 (E_RNA) where: Base-Base interactions energy: -270.983 where: short stacking energy: -124.941 Base-Backbone interact. energy: 0.488 local terms energy: -122.832572 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -269.306942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.306942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.306942 (E_RNA) where: Base-Base interactions energy: -159.104 where: short stacking energy: -92.289 Base-Backbone interact. energy: -0.104 local terms energy: -110.098978 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -20.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -365.610195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.610195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.610195 (E_RNA) where: Base-Base interactions energy: -237.787 where: short stacking energy: -122.849 Base-Backbone interact. energy: -0.221 local terms energy: -127.602220 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -16.893 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: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -303.643345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.643345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.643345 (E_RNA) where: Base-Base interactions energy: -194.837 where: short stacking energy: -97.562 Base-Backbone interact. energy: -0.125 local terms energy: -108.681049 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -23.493 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: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -240.198348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.198348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.198348 (E_RNA) where: Base-Base interactions energy: -137.033 where: short stacking energy: -88.770 Base-Backbone interact. energy: 2.467 local terms energy: -105.632888 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -14.297 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: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -234.737393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.737393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.737393 (E_RNA) where: Base-Base interactions energy: -147.655 where: short stacking energy: -68.999 Base-Backbone interact. energy: -0.021 local terms energy: -87.061390 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -13.856 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: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -131.979533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.979533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.979533 (E_RNA) where: Base-Base interactions energy: -63.985 where: short stacking energy: -43.420 Base-Backbone interact. energy: -0.663 local terms energy: -67.331739 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -1.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -155.340129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.340129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.340129 (E_RNA) where: Base-Base interactions energy: -80.874 where: short stacking energy: -45.205 Base-Backbone interact. energy: -0.687 local terms energy: -73.778598 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -1.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -377.116032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.116032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.116032 (E_RNA) where: Base-Base interactions energy: -250.467 where: short stacking energy: -128.402 Base-Backbone interact. energy: -0.047 local terms energy: -126.602292 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -393.564020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.564020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.564020 (E_RNA) where: Base-Base interactions energy: -278.639 where: short stacking energy: -125.443 Base-Backbone interact. energy: -0.872 local terms energy: -114.053198 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -398.719758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.719758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.719758 (E_RNA) where: Base-Base interactions energy: -277.964 where: short stacking energy: -122.261 Base-Backbone interact. energy: -0.064 local terms energy: -120.692065 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -358.280083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.280083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.280083 (E_RNA) where: Base-Base interactions energy: -235.300 where: short stacking energy: -110.835 Base-Backbone interact. energy: -0.004 local terms energy: -122.976340 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -26.376 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: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -261.151195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.151195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.151195 (E_RNA) where: Base-Base interactions energy: -162.856 where: short stacking energy: -83.265 Base-Backbone interact. energy: -0.014 local terms energy: -98.280675 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -20.828 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: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -294.341522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.341522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.341522 (E_RNA) where: Base-Base interactions energy: -188.204 where: short stacking energy: -96.673 Base-Backbone interact. energy: 0.179 local terms energy: -106.316883 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -24.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -241.542499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.542499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.542499 (E_RNA) where: Base-Base interactions energy: -149.116 where: short stacking energy: -71.479 Base-Backbone interact. energy: -0.419 local terms energy: -92.007561 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -7.729 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: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -230.712588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.712588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.712588 (E_RNA) where: Base-Base interactions energy: -139.832 where: short stacking energy: -65.229 Base-Backbone interact. energy: -0.846 local terms energy: -90.034748 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -5.452 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: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -144.228717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.228717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.228717 (E_RNA) where: Base-Base interactions energy: -54.033 where: short stacking energy: -53.277 Base-Backbone interact. energy: -0.042 local terms energy: -90.153902 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -10.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -115.747038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.747038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.747038 (E_RNA) where: Base-Base interactions energy: -40.684 where: short stacking energy: -33.958 Base-Backbone interact. energy: 1.373 local terms energy: -76.436178 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -1.040 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: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -411.046552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.046552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.046552 (E_RNA) where: Base-Base interactions energy: -283.187 where: short stacking energy: -126.194 Base-Backbone interact. energy: -0.027 local terms energy: -127.832200 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -18.474 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: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -375.416543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.416543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.416543 (E_RNA) where: Base-Base interactions energy: -249.359 where: short stacking energy: -126.890 Base-Backbone interact. energy: -0.001 local terms energy: -126.056755 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -34.287 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: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -392.004725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.004725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.004725 (E_RNA) where: Base-Base interactions energy: -260.809 where: short stacking energy: -127.488 Base-Backbone interact. energy: -0.030 local terms energy: -131.165748 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -33.669 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: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -346.669210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.669210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.669210 (E_RNA) where: Base-Base interactions energy: -225.607 where: short stacking energy: -121.678 Base-Backbone interact. energy: -0.001 local terms energy: -121.061119 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -322.672055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.672055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.672055 (E_RNA) where: Base-Base interactions energy: -194.390 where: short stacking energy: -104.151 Base-Backbone interact. energy: -0.415 local terms energy: -127.867686 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -33.869 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: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -264.256302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.256302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.256302 (E_RNA) where: Base-Base interactions energy: -157.461 where: short stacking energy: -84.712 Base-Backbone interact. energy: -0.127 local terms energy: -106.669060 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -19.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -240.267235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.267235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.267235 (E_RNA) where: Base-Base interactions energy: -149.302 where: short stacking energy: -68.249 Base-Backbone interact. energy: 0.058 local terms energy: -91.023679 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -10.861 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: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -218.695625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.695625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.695625 (E_RNA) where: Base-Base interactions energy: -132.143 where: short stacking energy: -63.174 Base-Backbone interact. energy: -0.369 local terms energy: -86.184222 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -12.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -137.299297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.299297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.299297 (E_RNA) where: Base-Base interactions energy: -65.902 where: short stacking energy: -62.812 Base-Backbone interact. energy: -0.151 local terms energy: -71.245707 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -9.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -148.474946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.474946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.474946 (E_RNA) where: Base-Base interactions energy: -67.209 where: short stacking energy: -49.276 Base-Backbone interact. energy: -0.285 local terms energy: -80.980646 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -8.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -413.017533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.017533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.017533 (E_RNA) where: Base-Base interactions energy: -281.243 where: short stacking energy: -133.960 Base-Backbone interact. energy: -0.593 local terms energy: -131.181660 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -408.004500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.004500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.004500 (E_RNA) where: Base-Base interactions energy: -278.972 where: short stacking energy: -124.059 Base-Backbone interact. energy: -1.829 local terms energy: -127.203049 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -364.380188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.380188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.380188 (E_RNA) where: Base-Base interactions energy: -242.756 where: short stacking energy: -118.904 Base-Backbone interact. energy: -0.005 local terms energy: -121.618797 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -34.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -357.154844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.154844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.154844 (E_RNA) where: Base-Base interactions energy: -235.945 where: short stacking energy: -110.138 Base-Backbone interact. energy: -0.245 local terms energy: -120.964481 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -30.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -315.710321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.710321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.710321 (E_RNA) where: Base-Base interactions energy: -209.032 where: short stacking energy: -112.686 Base-Backbone interact. energy: 0.144 local terms energy: -106.822890 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -30.038 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: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -253.057383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.057383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.057383 (E_RNA) where: Base-Base interactions energy: -150.658 where: short stacking energy: -71.088 Base-Backbone interact. energy: 0.487 local terms energy: -102.886933 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -15.107 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: 257 Temperature: 1.200000 Total energy: -234.408058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.408058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.408058 (E_RNA) where: Base-Base interactions energy: -136.801 where: short stacking energy: -77.808 Base-Backbone interact. energy: -0.160 local terms energy: -97.447504 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -19.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -209.635199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.635199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.635199 (E_RNA) where: Base-Base interactions energy: -126.927 where: short stacking energy: -67.760 Base-Backbone interact. energy: 1.221 local terms energy: -83.929305 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -9.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -131.760838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.760838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.760838 (E_RNA) where: Base-Base interactions energy: -63.164 where: short stacking energy: -62.865 Base-Backbone interact. energy: -0.006 local terms energy: -68.591276 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -8.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -113.213039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.213039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.213039 (E_RNA) where: Base-Base interactions energy: -41.898 where: short stacking energy: -21.535 Base-Backbone interact. energy: 1.387 local terms energy: -72.702613 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -12.912 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: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -398.020068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.020068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.020068 (E_RNA) where: Base-Base interactions energy: -278.136 where: short stacking energy: -125.256 Base-Backbone interact. energy: -0.002 local terms energy: -119.882575 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -399.229247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.229247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.229247 (E_RNA) where: Base-Base interactions energy: -281.134 where: short stacking energy: -125.134 Base-Backbone interact. energy: -0.393 local terms energy: -117.702899 where: bonds (distance) C4'-P energy: -11.837 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -33.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -386.442442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.442442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.442442 (E_RNA) where: Base-Base interactions energy: -256.662 where: short stacking energy: -119.885 Base-Backbone interact. energy: -0.521 local terms energy: -129.259197 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -371.916315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.916315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.916315 (E_RNA) where: Base-Base interactions energy: -255.617 where: short stacking energy: -116.397 Base-Backbone interact. energy: -0.916 local terms energy: -115.382630 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -331.932841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.932841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.932841 (E_RNA) where: Base-Base interactions energy: -218.510 where: short stacking energy: -110.610 Base-Backbone interact. energy: -0.646 local terms energy: -112.776764 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -29.190 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: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -261.039542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.039542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.039542 (E_RNA) where: Base-Base interactions energy: -162.623 where: short stacking energy: -98.713 Base-Backbone interact. energy: -0.051 local terms energy: -98.365323 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -26.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -242.778345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.778345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.778345 (E_RNA) where: Base-Base interactions energy: -152.774 where: short stacking energy: -87.730 Base-Backbone interact. energy: -0.646 local terms energy: -89.358020 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -14.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -207.592454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.592454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.592454 (E_RNA) where: Base-Base interactions energy: -127.154 where: short stacking energy: -66.950 Base-Backbone interact. energy: -0.768 local terms energy: -79.670727 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -11.522 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: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -127.557476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.557476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.557476 (E_RNA) where: Base-Base interactions energy: -55.915 where: short stacking energy: -50.125 Base-Backbone interact. energy: -0.061 local terms energy: -71.580913 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -10.306 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: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -120.186527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.186527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.186527 (E_RNA) where: Base-Base interactions energy: -53.608 where: short stacking energy: -48.077 Base-Backbone interact. energy: 0.659 local terms energy: -67.237488 where: bonds (distance) C4'-P energy: -11.322 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -2.052 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: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -417.035258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.035258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.035258 (E_RNA) where: Base-Base interactions energy: -275.427 where: short stacking energy: -129.301 Base-Backbone interact. energy: -2.272 local terms energy: -139.336769 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -406.500247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.500247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.500247 (E_RNA) where: Base-Base interactions energy: -275.931 where: short stacking energy: -135.163 Base-Backbone interact. energy: -0.781 local terms energy: -129.787663 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -365.603003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.603003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.603003 (E_RNA) where: Base-Base interactions energy: -245.335 where: short stacking energy: -111.548 Base-Backbone interact. energy: 0.322 local terms energy: -120.589926 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -32.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -365.230204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.230204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.230204 (E_RNA) where: Base-Base interactions energy: -241.131 where: short stacking energy: -108.889 Base-Backbone interact. energy: -1.049 local terms energy: -123.050306 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -29.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -321.497813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.497813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.497813 (E_RNA) where: Base-Base interactions energy: -212.888 where: short stacking energy: -110.349 Base-Backbone interact. energy: 1.039 local terms energy: -109.648609 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -26.496 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: 259 Temperature: 1.150000 Total energy: -246.356208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.356208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.356208 (E_RNA) where: Base-Base interactions energy: -150.818 where: short stacking energy: -79.900 Base-Backbone interact. energy: -0.770 local terms energy: -94.768397 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -12.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -231.750929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.750929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.750929 (E_RNA) where: Base-Base interactions energy: -137.249 where: short stacking energy: -78.659 Base-Backbone interact. energy: -0.477 local terms energy: -94.024619 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -16.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -165.522255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.522255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.522255 (E_RNA) where: Base-Base interactions energy: -88.342 where: short stacking energy: -46.791 Base-Backbone interact. energy: -1.710 local terms energy: -75.469982 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: 2.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -132.873191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.873191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.873191 (E_RNA) where: Base-Base interactions energy: -55.382 where: short stacking energy: -48.556 Base-Backbone interact. energy: -0.388 local terms energy: -77.103131 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -5.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -126.830688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.830688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.830688 (E_RNA) where: Base-Base interactions energy: -59.249 where: short stacking energy: -41.173 Base-Backbone interact. energy: 0.236 local terms energy: -67.817454 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -5.764 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: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -407.581807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.581807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.581807 (E_RNA) where: Base-Base interactions energy: -277.720 where: short stacking energy: -115.354 Base-Backbone interact. energy: -1.303 local terms energy: -128.558389 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -31.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -406.014621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.014621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.014621 (E_RNA) where: Base-Base interactions energy: -274.907 where: short stacking energy: -134.003 Base-Backbone interact. energy: -0.002 local terms energy: -131.105551 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -38.855 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: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -356.715720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.715720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.715720 (E_RNA) where: Base-Base interactions energy: -239.876 where: short stacking energy: -118.077 Base-Backbone interact. energy: -0.230 local terms energy: -116.609222 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -32.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -373.930968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.930968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.930968 (E_RNA) where: Base-Base interactions energy: -256.038 where: short stacking energy: -125.258 Base-Backbone interact. energy: -0.400 local terms energy: -117.493050 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -13.507 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: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -322.505544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.505544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.505544 (E_RNA) where: Base-Base interactions energy: -201.820 where: short stacking energy: -118.729 Base-Backbone interact. energy: -0.817 local terms energy: -119.868244 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -29.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -239.368744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.368744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.368744 (E_RNA) where: Base-Base interactions energy: -155.493 where: short stacking energy: -72.943 Base-Backbone interact. energy: -0.961 local terms energy: -82.915281 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -14.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -253.729989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.729989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.729989 (E_RNA) where: Base-Base interactions energy: -153.886 where: short stacking energy: -85.856 Base-Backbone interact. energy: -0.950 local terms energy: -98.893837 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -16.895 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: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -138.998824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.998824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.998824 (E_RNA) where: Base-Base interactions energy: -54.620 where: short stacking energy: -51.293 Base-Backbone interact. energy: -0.371 local terms energy: -84.007835 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -9.432 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: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -140.644371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.644371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.644371 (E_RNA) where: Base-Base interactions energy: -68.165 where: short stacking energy: -42.729 Base-Backbone interact. energy: -0.360 local terms energy: -72.119089 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -131.829651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.829651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.829651 (E_RNA) where: Base-Base interactions energy: -60.157 where: short stacking energy: -60.157 Base-Backbone interact. energy: -0.103 local terms energy: -71.569818 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -11.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -405.716167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.716167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.716167 (E_RNA) where: Base-Base interactions energy: -276.384 where: short stacking energy: -124.088 Base-Backbone interact. energy: -0.137 local terms energy: -129.195073 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -20.763 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: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -402.971738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.971738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.971738 (E_RNA) where: Base-Base interactions energy: -274.821 where: short stacking energy: -130.326 Base-Backbone interact. energy: -0.004 local terms energy: -128.146083 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -35.366 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: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -367.465169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.465169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.465169 (E_RNA) where: Base-Base interactions energy: -240.882 where: short stacking energy: -115.641 Base-Backbone interact. energy: -0.001 local terms energy: -126.581861 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -376.380591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.380591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.380591 (E_RNA) where: Base-Base interactions energy: -248.330 where: short stacking energy: -132.789 Base-Backbone interact. energy: -1.277 local terms energy: -126.773982 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -301.542869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.542869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.542869 (E_RNA) where: Base-Base interactions energy: -195.442 where: short stacking energy: -112.908 Base-Backbone interact. energy: -0.399 local terms energy: -105.701781 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -12.174 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: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -254.591156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.591156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.591156 (E_RNA) where: Base-Base interactions energy: -159.260 where: short stacking energy: -90.331 Base-Backbone interact. energy: -0.497 local terms energy: -94.834401 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -225.550017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.550017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.550017 (E_RNA) where: Base-Base interactions energy: -133.256 where: short stacking energy: -80.082 Base-Backbone interact. energy: 4.419 local terms energy: -96.712484 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -16.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -148.693794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.693794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.693794 (E_RNA) where: Base-Base interactions energy: -67.802 where: short stacking energy: -46.522 Base-Backbone interact. energy: -0.422 local terms energy: -80.469885 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -1.835 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: 261 Temperature: 1.300000 Total energy: -126.409213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.409213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.409213 (E_RNA) where: Base-Base interactions energy: -54.170 where: short stacking energy: -49.781 Base-Backbone interact. energy: -0.134 local terms energy: -72.105652 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: -5.187 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: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -129.556596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.556596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.556596 (E_RNA) where: Base-Base interactions energy: -51.859 where: short stacking energy: -46.583 Base-Backbone interact. energy: -0.211 local terms energy: -77.486419 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -9.303 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: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -401.402531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.402531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.402531 (E_RNA) where: Base-Base interactions energy: -282.272 where: short stacking energy: -124.970 Base-Backbone interact. energy: -0.095 local terms energy: -119.035812 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -28.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -405.196364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.196364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.196364 (E_RNA) where: Base-Base interactions energy: -283.248 where: short stacking energy: -124.402 Base-Backbone interact. energy: -1.048 local terms energy: -120.900460 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -35.088 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: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -391.898790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.898790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.898790 (E_RNA) where: Base-Base interactions energy: -260.312 where: short stacking energy: -129.280 Base-Backbone interact. energy: -0.596 local terms energy: -130.990969 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -19.366 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: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -361.905945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.905945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.905945 (E_RNA) where: Base-Base interactions energy: -242.655 where: short stacking energy: -111.986 Base-Backbone interact. energy: -0.103 local terms energy: -119.147270 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -270.546823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.546823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.546823 (E_RNA) where: Base-Base interactions energy: -165.784 where: short stacking energy: -89.972 Base-Backbone interact. energy: -1.501 local terms energy: -103.260996 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -7.117 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: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -287.876029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.876029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.876029 (E_RNA) where: Base-Base interactions energy: -191.784 where: short stacking energy: -84.866 Base-Backbone interact. energy: -0.599 local terms energy: -95.493088 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -18.025 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: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -148.834920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.834920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.834920 (E_RNA) where: Base-Base interactions energy: -69.490 where: short stacking energy: -44.911 Base-Backbone interact. energy: -0.253 local terms energy: -79.092095 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -3.484 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: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -229.099342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.099342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.099342 (E_RNA) where: Base-Base interactions energy: -138.494 where: short stacking energy: -76.090 Base-Backbone interact. energy: -0.674 local terms energy: -89.931518 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -12.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -119.370846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.370846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.370846 (E_RNA) where: Base-Base interactions energy: -51.842 where: short stacking energy: -52.942 Base-Backbone interact. energy: -0.212 local terms energy: -67.316613 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -1.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -132.613683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.613683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.613683 (E_RNA) where: Base-Base interactions energy: -48.131 where: short stacking energy: -48.056 Base-Backbone interact. energy: -0.130 local terms energy: -84.352463 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -13.577 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: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -420.047440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.047440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.047440 (E_RNA) where: Base-Base interactions energy: -284.382 where: short stacking energy: -121.897 Base-Backbone interact. energy: -3.857 local terms energy: -131.808191 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -35.912 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: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -397.164741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.164741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.164741 (E_RNA) where: Base-Base interactions energy: -265.702 where: short stacking energy: -129.320 Base-Backbone interact. energy: -0.546 local terms energy: -130.916317 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -412.503727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.503727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.503727 (E_RNA) where: Base-Base interactions energy: -285.245 where: short stacking energy: -126.655 Base-Backbone interact. energy: -1.174 local terms energy: -126.084698 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -32.354 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: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -357.788041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.788041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.788041 (E_RNA) where: Base-Base interactions energy: -234.091 where: short stacking energy: -107.161 Base-Backbone interact. energy: -0.690 local terms energy: -123.006700 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -33.171 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: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -257.918783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.918783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.918783 (E_RNA) where: Base-Base interactions energy: -153.740 where: short stacking energy: -74.106 Base-Backbone interact. energy: -0.666 local terms energy: -103.513317 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -14.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -307.384747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.384747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.384747 (E_RNA) where: Base-Base interactions energy: -199.903 where: short stacking energy: -106.603 Base-Backbone interact. energy: -0.536 local terms energy: -106.945168 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -24.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -140.724686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.724686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.724686 (E_RNA) where: Base-Base interactions energy: -52.320 where: short stacking energy: -50.259 Base-Backbone interact. energy: -0.176 local terms energy: -88.228334 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -3.133 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: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -218.511761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.511761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.511761 (E_RNA) where: Base-Base interactions energy: -125.578 where: short stacking energy: -71.870 Base-Backbone interact. energy: -0.289 local terms energy: -92.644236 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -9.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -141.029124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.029124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.029124 (E_RNA) where: Base-Base interactions energy: -62.594 where: short stacking energy: -50.331 Base-Backbone interact. energy: -0.310 local terms energy: -78.125764 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -10.029 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: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -121.031479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.031479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.031479 (E_RNA) where: Base-Base interactions energy: -50.886 where: short stacking energy: -48.158 Base-Backbone interact. energy: -0.151 local terms energy: -69.993933 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -6.813 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: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -416.876828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.876828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.876828 (E_RNA) where: Base-Base interactions energy: -283.018 where: short stacking energy: -138.815 Base-Backbone interact. energy: -1.014 local terms energy: -132.844825 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -380.251278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.251278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.251278 (E_RNA) where: Base-Base interactions energy: -256.376 where: short stacking energy: -124.590 Base-Backbone interact. energy: -0.330 local terms energy: -123.545265 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -34.113 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: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -357.458407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.458407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.458407 (E_RNA) where: Base-Base interactions energy: -235.001 where: short stacking energy: -109.942 Base-Backbone interact. energy: -0.073 local terms energy: -122.384705 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -393.936293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.936293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.936293 (E_RNA) where: Base-Base interactions energy: -267.734 where: short stacking energy: -125.552 Base-Backbone interact. energy: -0.001 local terms energy: -126.201352 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -34.892 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: 264 Temperature: 1.100000 Total energy: -318.080932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.080932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.080932 (E_RNA) where: Base-Base interactions energy: -209.632 where: short stacking energy: -94.049 Base-Backbone interact. energy: -0.403 local terms energy: -108.046594 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -279.267178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.267178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.267178 (E_RNA) where: Base-Base interactions energy: -176.814 where: short stacking energy: -95.598 Base-Backbone interact. energy: -0.205 local terms energy: -102.248488 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -229.814771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.814771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.814771 (E_RNA) where: Base-Base interactions energy: -142.623 where: short stacking energy: -66.230 Base-Backbone interact. energy: 0.034 local terms energy: -87.225414 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -10.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -137.805272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.805272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.805272 (E_RNA) where: Base-Base interactions energy: -58.423 where: short stacking energy: -58.423 Base-Backbone interact. energy: -0.085 local terms energy: -79.296734 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -5.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -127.040444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.040444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.040444 (E_RNA) where: Base-Base interactions energy: -50.680 where: short stacking energy: -45.949 Base-Backbone interact. energy: -0.026 local terms energy: -76.334290 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -8.939 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: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -130.552671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.552671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.552671 (E_RNA) where: Base-Base interactions energy: -68.011 where: short stacking energy: -66.800 Base-Backbone interact. energy: 1.696 local terms energy: -64.237550 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: 2.569 tors. eta vs tors. theta energy: -13.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -402.067069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.067069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.067069 (E_RNA) where: Base-Base interactions energy: -269.441 where: short stacking energy: -122.598 Base-Backbone interact. energy: -0.004 local terms energy: -132.621991 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -37.582 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: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -389.789626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.789626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.789626 (E_RNA) where: Base-Base interactions energy: -264.775 where: short stacking energy: -129.488 Base-Backbone interact. energy: -0.033 local terms energy: -124.981936 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -35.829 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: 265 Temperature: 1.000000 Total energy: -370.828234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.828234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.828234 (E_RNA) where: Base-Base interactions energy: -247.538 where: short stacking energy: -128.256 Base-Backbone interact. energy: -0.001 local terms energy: -123.290041 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -18.338 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: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -377.753772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.753772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.753772 (E_RNA) where: Base-Base interactions energy: -251.706 where: short stacking energy: -113.630 Base-Backbone interact. energy: 0.079 local terms energy: -126.127460 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -30.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -319.748254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.748254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.748254 (E_RNA) where: Base-Base interactions energy: -215.036 where: short stacking energy: -111.766 Base-Backbone interact. energy: 2.277 local terms energy: -106.989190 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -29.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -251.717607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.717607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.717607 (E_RNA) where: Base-Base interactions energy: -156.738 where: short stacking energy: -77.069 Base-Backbone interact. energy: -0.377 local terms energy: -94.601908 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -14.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -241.976963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.976963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.976963 (E_RNA) where: Base-Base interactions energy: -142.784 where: short stacking energy: -77.872 Base-Backbone interact. energy: -1.157 local terms energy: -98.036075 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -20.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -135.082934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.082934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.082934 (E_RNA) where: Base-Base interactions energy: -57.715 where: short stacking energy: -57.715 Base-Backbone interact. energy: -0.290 local terms energy: -77.077866 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -8.614 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: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -134.151405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.151405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.151405 (E_RNA) where: Base-Base interactions energy: -39.077 where: short stacking energy: -37.635 Base-Backbone interact. energy: -1.076 local terms energy: -93.998213 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -8.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -120.352892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.352892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.352892 (E_RNA) where: Base-Base interactions energy: -50.332 where: short stacking energy: -48.981 Base-Backbone interact. energy: 0.323 local terms energy: -70.343404 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -4.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -415.788193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.788193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.788193 (E_RNA) where: Base-Base interactions energy: -280.660 where: short stacking energy: -134.179 Base-Backbone interact. energy: -0.180 local terms energy: -134.948244 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -390.572498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.572498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.572498 (E_RNA) where: Base-Base interactions energy: -261.378 where: short stacking energy: -140.428 Base-Backbone interact. energy: -0.096 local terms energy: -129.097945 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -387.843245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.843245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.843245 (E_RNA) where: Base-Base interactions energy: -267.281 where: short stacking energy: -121.453 Base-Backbone interact. energy: -0.012 local terms energy: -120.550485 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -33.903 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: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -360.359164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.359164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.359164 (E_RNA) where: Base-Base interactions energy: -245.241 where: short stacking energy: -120.816 Base-Backbone interact. energy: -0.001 local terms energy: -115.116637 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -14.934 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: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -302.862218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.862218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.862218 (E_RNA) where: Base-Base interactions energy: -193.549 where: short stacking energy: -99.573 Base-Backbone interact. energy: -0.292 local terms energy: -109.020757 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -259.749050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.749050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.749050 (E_RNA) where: Base-Base interactions energy: -159.668 where: short stacking energy: -62.702 Base-Backbone interact. energy: -0.639 local terms energy: -99.442071 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -10.656 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: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -236.008038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.008038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.008038 (E_RNA) where: Base-Base interactions energy: -133.137 where: short stacking energy: -76.712 Base-Backbone interact. energy: -0.841 local terms energy: -102.029551 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -18.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -147.569492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.569492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.569492 (E_RNA) where: Base-Base interactions energy: -56.591 where: short stacking energy: -56.591 Base-Backbone interact. energy: -0.099 local terms energy: -90.879113 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -13.422 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: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -119.136222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.136222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.136222 (E_RNA) where: Base-Base interactions energy: -41.985 where: short stacking energy: -41.985 Base-Backbone interact. energy: -0.216 local terms energy: -76.934722 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -7.206 tors. eta vs tors. theta energy: -6.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -122.746875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.746875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.746875 (E_RNA) where: Base-Base interactions energy: -51.154 where: short stacking energy: -37.123 Base-Backbone interact. energy: 0.993 local terms energy: -72.585449 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: 0.074 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: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -414.604075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.604075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.604075 (E_RNA) where: Base-Base interactions energy: -287.664 where: short stacking energy: -127.281 Base-Backbone interact. energy: -0.366 local terms energy: -126.573564 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -401.185647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.185647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.185647 (E_RNA) where: Base-Base interactions energy: -277.040 where: short stacking energy: -130.709 Base-Backbone interact. energy: 0.329 local terms energy: -124.474658 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -35.032 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: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -382.925653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.925653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.925653 (E_RNA) where: Base-Base interactions energy: -256.784 where: short stacking energy: -124.453 Base-Backbone interact. energy: -0.351 local terms energy: -125.790839 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -359.766955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.766955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.766955 (E_RNA) where: Base-Base interactions energy: -241.766 where: short stacking energy: -110.021 Base-Backbone interact. energy: -0.176 local terms energy: -117.825232 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -31.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -277.471203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.471203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.471203 (E_RNA) where: Base-Base interactions energy: -184.841 where: short stacking energy: -76.479 Base-Backbone interact. energy: -0.940 local terms energy: -91.689819 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -12.522 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: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -247.317375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.317375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.317375 (E_RNA) where: Base-Base interactions energy: -153.229 where: short stacking energy: -88.853 Base-Backbone interact. energy: -0.476 local terms energy: -93.611742 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -19.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -243.634351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.634351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.634351 (E_RNA) where: Base-Base interactions energy: -148.260 where: short stacking energy: -68.731 Base-Backbone interact. energy: -0.438 local terms energy: -94.936481 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -13.050 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: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -154.376273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.376273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.376273 (E_RNA) where: Base-Base interactions energy: -68.471 where: short stacking energy: -59.981 Base-Backbone interact. energy: -0.338 local terms energy: -85.566547 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -8.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -155.772470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.772470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.772470 (E_RNA) where: Base-Base interactions energy: -75.140 where: short stacking energy: -60.753 Base-Backbone interact. energy: 0.218 local terms energy: -80.850052 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -13.841 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: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -195.731165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.731165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.731165 (E_RNA) where: Base-Base interactions energy: -125.169 where: short stacking energy: -68.624 Base-Backbone interact. energy: -0.527 local terms energy: -70.035103 where: bonds (distance) C4'-P energy: -11.274 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -4.387 tors. eta vs tors. theta energy: -9.744 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: 268 Temperature: 0.900000 Total energy: -414.577433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.577433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.577433 (E_RNA) where: Base-Base interactions energy: -279.152 where: short stacking energy: -126.530 Base-Backbone interact. energy: -1.100 local terms energy: -134.325471 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -410.361336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.361336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.361336 (E_RNA) where: Base-Base interactions energy: -276.800 where: short stacking energy: -123.589 Base-Backbone interact. energy: -0.066 local terms energy: -133.495199 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -22.268 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: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -392.027232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.027232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.027232 (E_RNA) where: Base-Base interactions energy: -256.550 where: short stacking energy: -132.331 Base-Backbone interact. energy: -0.345 local terms energy: -135.131775 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -19.951 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: 268 Temperature: 1.050000 Total energy: -364.780553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.780553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.780553 (E_RNA) where: Base-Base interactions energy: -239.474 where: short stacking energy: -110.448 Base-Backbone interact. energy: -0.707 local terms energy: -124.599269 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -28.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -280.718205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.718205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.718205 (E_RNA) where: Base-Base interactions energy: -180.579 where: short stacking energy: -94.060 Base-Backbone interact. energy: -0.806 local terms energy: -99.333415 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -19.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -259.649520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.649520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.649520 (E_RNA) where: Base-Base interactions energy: -156.824 where: short stacking energy: -84.257 Base-Backbone interact. energy: -0.066 local terms energy: -102.759486 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -10.523 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: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -247.045025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.045025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.045025 (E_RNA) where: Base-Base interactions energy: -150.676 where: short stacking energy: -68.929 Base-Backbone interact. energy: -0.545 local terms energy: -95.823902 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -13.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -153.423189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.423189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.423189 (E_RNA) where: Base-Base interactions energy: -71.585 where: short stacking energy: -42.851 Base-Backbone interact. energy: -0.213 local terms energy: -81.625227 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -1.842 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: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -186.661115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.661115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.661115 (E_RNA) where: Base-Base interactions energy: -99.243 where: short stacking energy: -42.398 Base-Backbone interact. energy: 0.156 local terms energy: -87.574056 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: 1.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -132.831845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.831845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.831845 (E_RNA) where: Base-Base interactions energy: -53.318 where: short stacking energy: -50.285 Base-Backbone interact. energy: 1.745 local terms energy: -81.259076 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -7.925 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: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -419.219834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.219834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.219834 (E_RNA) where: Base-Base interactions energy: -291.785 where: short stacking energy: -137.627 Base-Backbone interact. energy: -0.001 local terms energy: -127.433595 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -408.934678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.934678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.934678 (E_RNA) where: Base-Base interactions energy: -278.458 where: short stacking energy: -137.335 Base-Backbone interact. energy: -0.287 local terms energy: -130.189822 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -374.628988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.628988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.628988 (E_RNA) where: Base-Base interactions energy: -250.807 where: short stacking energy: -131.193 Base-Backbone interact. energy: -0.901 local terms energy: -122.921611 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -39.110 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: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -351.736587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.736587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.736587 (E_RNA) where: Base-Base interactions energy: -227.695 where: short stacking energy: -115.609 Base-Backbone interact. energy: -0.003 local terms energy: -124.038970 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -31.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -324.024932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.024932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.024932 (E_RNA) where: Base-Base interactions energy: -215.018 where: short stacking energy: -104.436 Base-Backbone interact. energy: -0.123 local terms energy: -108.883510 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -23.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -265.988757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.988757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.988757 (E_RNA) where: Base-Base interactions energy: -165.492 where: short stacking energy: -77.283 Base-Backbone interact. energy: -0.221 local terms energy: -100.275801 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -13.789 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: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -239.214290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.214290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.214290 (E_RNA) where: Base-Base interactions energy: -138.650 where: short stacking energy: -71.592 Base-Backbone interact. energy: -1.126 local terms energy: -99.437745 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -16.975 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: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -288.063740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.063740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.063740 (E_RNA) where: Base-Base interactions energy: -184.511 where: short stacking energy: -104.463 Base-Backbone interact. energy: -0.076 local terms energy: -103.475909 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -28.450 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: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -185.290251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.290251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.290251 (E_RNA) where: Base-Base interactions energy: -105.699 where: short stacking energy: -59.887 Base-Backbone interact. energy: 1.557 local terms energy: -81.149015 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -7.390 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: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -133.736861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.736861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.736861 (E_RNA) where: Base-Base interactions energy: -57.069 where: short stacking energy: -54.910 Base-Backbone interact. energy: -0.274 local terms energy: -76.394152 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -4.161 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: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -425.374139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.374139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.374139 (E_RNA) where: Base-Base interactions energy: -287.484 where: short stacking energy: -130.919 Base-Backbone interact. energy: -0.178 local terms energy: -137.713037 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -39.691 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: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -401.563858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.563858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.563858 (E_RNA) where: Base-Base interactions energy: -274.226 where: short stacking energy: -139.773 Base-Backbone interact. energy: -0.001 local terms energy: -127.336841 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -39.255 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: 270 Temperature: 1.000000 Total energy: -379.434522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.434522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.434522 (E_RNA) where: Base-Base interactions energy: -246.137 where: short stacking energy: -120.163 Base-Backbone interact. energy: -0.006 local terms energy: -133.292003 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -371.431663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.431663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.431663 (E_RNA) where: Base-Base interactions energy: -254.653 where: short stacking energy: -127.776 Base-Backbone interact. energy: -0.633 local terms energy: -116.144990 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -11.257 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -254.457439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.457439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.457439 (E_RNA) where: Base-Base interactions energy: -151.898 where: short stacking energy: -88.194 Base-Backbone interact. energy: 0.771 local terms energy: -103.330008 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -14.425 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: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -295.203614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.203614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.203614 (E_RNA) where: Base-Base interactions energy: -181.218 where: short stacking energy: -91.448 Base-Backbone interact. energy: -0.750 local terms energy: -113.234783 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -24.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -304.586410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.586410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.586410 (E_RNA) where: Base-Base interactions energy: -203.359 where: short stacking energy: -100.951 Base-Backbone interact. energy: -0.095 local terms energy: -101.132931 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -22.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -235.157494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.157494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.157494 (E_RNA) where: Base-Base interactions energy: -139.884 where: short stacking energy: -77.676 Base-Backbone interact. energy: -0.138 local terms energy: -95.136062 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -15.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -164.886401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.886401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.886401 (E_RNA) where: Base-Base interactions energy: -93.660 where: short stacking energy: -62.887 Base-Backbone interact. energy: -0.230 local terms energy: -70.995951 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -2.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -144.301099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.301099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.301099 (E_RNA) where: Base-Base interactions energy: -57.019 where: short stacking energy: -57.019 Base-Backbone interact. energy: -0.472 local terms energy: -86.809995 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -6.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -416.146740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.146740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.146740 (E_RNA) where: Base-Base interactions energy: -286.935 where: short stacking energy: -126.068 Base-Backbone interact. energy: -0.674 local terms energy: -128.537664 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -394.157568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.157568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.157568 (E_RNA) where: Base-Base interactions energy: -264.721 where: short stacking energy: -120.550 Base-Backbone interact. energy: -0.726 local terms energy: -128.710547 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -365.646281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.646281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.646281 (E_RNA) where: Base-Base interactions energy: -241.063 where: short stacking energy: -120.067 Base-Backbone interact. energy: -0.168 local terms energy: -124.416101 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -33.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -366.550553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.550553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.550553 (E_RNA) where: Base-Base interactions energy: -245.339 where: short stacking energy: -117.776 Base-Backbone interact. energy: 0.547 local terms energy: -121.758496 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -33.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -260.086478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.086478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.086478 (E_RNA) where: Base-Base interactions energy: -163.442 where: short stacking energy: -82.661 Base-Backbone interact. energy: -0.107 local terms energy: -96.538040 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -22.251 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: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -290.819884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.819884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.819884 (E_RNA) where: Base-Base interactions energy: -188.433 where: short stacking energy: -104.073 Base-Backbone interact. energy: -0.164 local terms energy: -102.222457 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -299.810794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.810794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.810794 (E_RNA) where: Base-Base interactions energy: -189.680 where: short stacking energy: -98.789 Base-Backbone interact. energy: -0.144 local terms energy: -109.986775 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -183.650000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.650000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.650000 (E_RNA) where: Base-Base interactions energy: -93.421 where: short stacking energy: -55.359 Base-Backbone interact. energy: -0.198 local terms energy: -90.030632 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -8.503 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: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -210.201326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.201326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.201326 (E_RNA) where: Base-Base interactions energy: -117.170 where: short stacking energy: -64.042 Base-Backbone interact. energy: 0.458 local terms energy: -93.488911 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -16.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -126.528075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.528075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.528075 (E_RNA) where: Base-Base interactions energy: -54.172 where: short stacking energy: -44.625 Base-Backbone interact. energy: 1.464 local terms energy: -73.819481 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -9.435 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: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -406.661228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.661228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.661228 (E_RNA) where: Base-Base interactions energy: -281.384 where: short stacking energy: -133.515 Base-Backbone interact. energy: -0.049 local terms energy: -125.228861 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -409.621858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.621858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.621858 (E_RNA) where: Base-Base interactions energy: -281.400 where: short stacking energy: -133.613 Base-Backbone interact. energy: -0.011 local terms energy: -128.211488 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -370.624532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.624532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.624532 (E_RNA) where: Base-Base interactions energy: -253.178 where: short stacking energy: -129.335 Base-Backbone interact. energy: -0.601 local terms energy: -116.845824 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -19.336 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: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -349.051023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.051023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.051023 (E_RNA) where: Base-Base interactions energy: -232.668 where: short stacking energy: -102.041 Base-Backbone interact. energy: 0.022 local terms energy: -116.404843 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -29.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -263.556471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.556471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.556471 (E_RNA) where: Base-Base interactions energy: -157.572 where: short stacking energy: -84.897 Base-Backbone interact. energy: -0.125 local terms energy: -105.858975 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -18.371 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: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -326.305612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.305612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.305612 (E_RNA) where: Base-Base interactions energy: -216.795 where: short stacking energy: -109.779 Base-Backbone interact. energy: -0.510 local terms energy: -109.000134 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -28.987 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: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -299.194694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.194694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.194694 (E_RNA) where: Base-Base interactions energy: -191.419 where: short stacking energy: -100.965 Base-Backbone interact. energy: -1.370 local terms energy: -106.406260 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -28.807 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: 272 Temperature: 1.250000 Total energy: -162.145464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.145464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.145464 (E_RNA) where: Base-Base interactions energy: -85.517 where: short stacking energy: -53.296 Base-Backbone interact. energy: -0.475 local terms energy: -76.153624 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -4.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -223.550952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.550952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.550952 (E_RNA) where: Base-Base interactions energy: -129.267 where: short stacking energy: -78.287 Base-Backbone interact. energy: -0.172 local terms energy: -94.111912 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -18.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -120.045173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.045173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.045173 (E_RNA) where: Base-Base interactions energy: -44.682 where: short stacking energy: -40.636 Base-Backbone interact. energy: 0.775 local terms energy: -76.137888 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: 2.138 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: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -401.653722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.653722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.653722 (E_RNA) where: Base-Base interactions energy: -275.213 where: short stacking energy: -122.378 Base-Backbone interact. energy: -2.042 local terms energy: -124.398110 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -30.889 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: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -402.974541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.974541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.974541 (E_RNA) where: Base-Base interactions energy: -285.145 where: short stacking energy: -119.714 Base-Backbone interact. energy: -0.115 local terms energy: -117.714421 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -31.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -372.315803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.315803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.315803 (E_RNA) where: Base-Base interactions energy: -242.163 where: short stacking energy: -114.377 Base-Backbone interact. energy: -0.151 local terms energy: -130.001007 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -34.819 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: 273 Temperature: 1.050000 Total energy: -357.078513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.078513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.078513 (E_RNA) where: Base-Base interactions energy: -236.743 where: short stacking energy: -104.226 Base-Backbone interact. energy: -0.459 local terms energy: -119.876336 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -33.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -259.906146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.906146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.906146 (E_RNA) where: Base-Base interactions energy: -153.448 where: short stacking energy: -75.027 Base-Backbone interact. energy: -1.034 local terms energy: -105.424371 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -16.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -333.939041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.939041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.939041 (E_RNA) where: Base-Base interactions energy: -224.041 where: short stacking energy: -107.083 Base-Backbone interact. energy: -0.101 local terms energy: -109.796129 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -31.595 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: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -217.743214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.743214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.743214 (E_RNA) where: Base-Base interactions energy: -132.461 where: short stacking energy: -79.603 Base-Backbone interact. energy: -0.327 local terms energy: -84.955221 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -13.178 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: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -203.124959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.124959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.124959 (E_RNA) where: Base-Base interactions energy: -120.179 where: short stacking energy: -62.824 Base-Backbone interact. energy: -0.177 local terms energy: -82.769255 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -10.225 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: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -137.025023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.025023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.025023 (E_RNA) where: Base-Base interactions energy: -67.195 where: short stacking energy: -48.174 Base-Backbone interact. energy: -0.543 local terms energy: -69.286958 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -4.891 tors. eta vs tors. theta energy: -5.474 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: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -133.520410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.520410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.520410 (E_RNA) where: Base-Base interactions energy: -52.875 where: short stacking energy: -49.824 Base-Backbone interact. energy: 0.128 local terms energy: -80.773852 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -4.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -420.769178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.769178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.769178 (E_RNA) where: Base-Base interactions energy: -286.737 where: short stacking energy: -132.371 Base-Backbone interact. energy: -2.068 local terms energy: -131.964061 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -388.451051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.451051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.451051 (E_RNA) where: Base-Base interactions energy: -274.026 where: short stacking energy: -121.549 Base-Backbone interact. energy: -0.284 local terms energy: -114.140896 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -33.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -359.543358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.543358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.543358 (E_RNA) where: Base-Base interactions energy: -240.312 where: short stacking energy: -117.461 Base-Backbone interact. energy: -0.926 local terms energy: -118.305143 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -36.586 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: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -349.263055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.263055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.263055 (E_RNA) where: Base-Base interactions energy: -235.478 where: short stacking energy: -109.022 Base-Backbone interact. energy: -0.808 local terms energy: -112.977538 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -31.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -358.409421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.409421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.409421 (E_RNA) where: Base-Base interactions energy: -236.214 where: short stacking energy: -119.401 Base-Backbone interact. energy: -0.004 local terms energy: -122.192310 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -261.127510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.127510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.127510 (E_RNA) where: Base-Base interactions energy: -166.261 where: short stacking energy: -84.562 Base-Backbone interact. energy: -0.588 local terms energy: -94.278670 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -11.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -222.082021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.082021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.082021 (E_RNA) where: Base-Base interactions energy: -125.358 where: short stacking energy: -63.468 Base-Backbone interact. energy: 0.022 local terms energy: -96.746495 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -11.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -239.522081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.522081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.522081 (E_RNA) where: Base-Base interactions energy: -145.929 where: short stacking energy: -71.450 Base-Backbone interact. energy: -0.289 local terms energy: -93.304266 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -15.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -140.029786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.029786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.029786 (E_RNA) where: Base-Base interactions energy: -54.957 where: short stacking energy: -43.015 Base-Backbone interact. energy: -0.236 local terms energy: -84.836961 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -8.694 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: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -160.257029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.257029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.257029 (E_RNA) where: Base-Base interactions energy: -91.334 where: short stacking energy: -43.287 Base-Backbone interact. energy: -0.025 local terms energy: -68.898344 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -0.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -403.191622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.191622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.191622 (E_RNA) where: Base-Base interactions energy: -276.005 where: short stacking energy: -133.606 Base-Backbone interact. energy: -0.955 local terms energy: -126.231640 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -386.176353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.176353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.176353 (E_RNA) where: Base-Base interactions energy: -256.566 where: short stacking energy: -118.748 Base-Backbone interact. energy: -0.007 local terms energy: -129.603238 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -33.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -396.872440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.872440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.872440 (E_RNA) where: Base-Base interactions energy: -276.602 where: short stacking energy: -123.906 Base-Backbone interact. energy: -0.340 local terms energy: -119.930704 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -18.221 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: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -365.817486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.817486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.817486 (E_RNA) where: Base-Base interactions energy: -237.504 where: short stacking energy: -107.718 Base-Backbone interact. energy: 0.009 local terms energy: -128.322910 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -20.111 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: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -340.972942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.972942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.972942 (E_RNA) where: Base-Base interactions energy: -229.407 where: short stacking energy: -111.198 Base-Backbone interact. energy: -0.770 local terms energy: -110.795860 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -30.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -230.353571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.353571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.353571 (E_RNA) where: Base-Base interactions energy: -146.128 where: short stacking energy: -66.082 Base-Backbone interact. energy: -0.370 local terms energy: -83.855636 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -10.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -230.799864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.799864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.799864 (E_RNA) where: Base-Base interactions energy: -141.945 where: short stacking energy: -66.796 Base-Backbone interact. energy: -0.332 local terms energy: -88.523074 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -10.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -268.075581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.075581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.075581 (E_RNA) where: Base-Base interactions energy: -169.309 where: short stacking energy: -95.725 Base-Backbone interact. energy: 0.023 local terms energy: -98.789362 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -23.475 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: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -134.034237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.034237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.034237 (E_RNA) where: Base-Base interactions energy: -61.436 where: short stacking energy: -60.809 Base-Backbone interact. energy: -0.177 local terms energy: -72.421048 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -1.169 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: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -231.056803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.056803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.056803 (E_RNA) where: Base-Base interactions energy: -141.501 where: short stacking energy: -62.436 Base-Backbone interact. energy: -0.557 local terms energy: -88.998380 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -17.605 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: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -379.058732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.058732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.058732 (E_RNA) where: Base-Base interactions energy: -249.223 where: short stacking energy: -112.810 Base-Backbone interact. energy: -0.353 local terms energy: -129.482427 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -33.619 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: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -406.824050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.824050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.824050 (E_RNA) where: Base-Base interactions energy: -272.545 where: short stacking energy: -120.633 Base-Backbone interact. energy: -0.028 local terms energy: -134.250618 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -391.539473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.539473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.539473 (E_RNA) where: Base-Base interactions energy: -263.979 where: short stacking energy: -120.440 Base-Backbone interact. energy: -0.495 local terms energy: -127.065912 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -35.522 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: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -356.878928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.878928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.878928 (E_RNA) where: Base-Base interactions energy: -239.197 where: short stacking energy: -114.281 Base-Backbone interact. energy: -0.113 local terms energy: -117.569343 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -31.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -349.910801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.910801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.910801 (E_RNA) where: Base-Base interactions energy: -231.058 where: short stacking energy: -107.385 Base-Backbone interact. energy: -0.032 local terms energy: -118.820848 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -28.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -242.281204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.281204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.281204 (E_RNA) where: Base-Base interactions energy: -140.919 where: short stacking energy: -80.633 Base-Backbone interact. energy: -0.247 local terms energy: -101.114984 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -17.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -257.003965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.003965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.003965 (E_RNA) where: Base-Base interactions energy: -160.565 where: short stacking energy: -84.890 Base-Backbone interact. energy: -0.013 local terms energy: -96.426062 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -19.236 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: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -229.023296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.023296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.023296 (E_RNA) where: Base-Base interactions energy: -134.405 where: short stacking energy: -61.956 Base-Backbone interact. energy: -0.131 local terms energy: -94.487239 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -8.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -227.452914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.452914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.452914 (E_RNA) where: Base-Base interactions energy: -155.685 where: short stacking energy: -79.794 Base-Backbone interact. energy: 0.663 local terms energy: -72.431075 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -11.516 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: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -125.513046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.513046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.513046 (E_RNA) where: Base-Base interactions energy: -55.035 where: short stacking energy: -39.368 Base-Backbone interact. energy: 0.034 local terms energy: -70.511913 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -11.779 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -1.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -389.522851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.522851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.522851 (E_RNA) where: Base-Base interactions energy: -254.656 where: short stacking energy: -128.194 Base-Backbone interact. energy: -0.007 local terms energy: -134.859747 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -17.802 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: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -397.513972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.513972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.513972 (E_RNA) where: Base-Base interactions energy: -265.518 where: short stacking energy: -130.955 Base-Backbone interact. energy: -0.156 local terms energy: -131.839680 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -400.365075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.365075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.365075 (E_RNA) where: Base-Base interactions energy: -279.018 where: short stacking energy: -122.576 Base-Backbone interact. energy: -0.597 local terms energy: -120.750191 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -19.856 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: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -357.576457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.576457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.576457 (E_RNA) where: Base-Base interactions energy: -241.533 where: short stacking energy: -114.262 Base-Backbone interact. energy: -0.036 local terms energy: -116.007487 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -29.418 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: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -374.233527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.233527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.233527 (E_RNA) where: Base-Base interactions energy: -259.985 where: short stacking energy: -118.538 Base-Backbone interact. energy: -1.338 local terms energy: -112.910351 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -29.557 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: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -299.130088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.130088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.130088 (E_RNA) where: Base-Base interactions energy: -195.938 where: short stacking energy: -104.748 Base-Backbone interact. energy: -0.787 local terms energy: -102.405014 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -23.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -262.575317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.575317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.575317 (E_RNA) where: Base-Base interactions energy: -159.908 where: short stacking energy: -82.005 Base-Backbone interact. energy: -0.083 local terms energy: -102.584001 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -19.885 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: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -269.271124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.271124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.271124 (E_RNA) where: Base-Base interactions energy: -167.644 where: short stacking energy: -92.646 Base-Backbone interact. energy: -0.007 local terms energy: -101.620809 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -22.270 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: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -219.396410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.396410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.396410 (E_RNA) where: Base-Base interactions energy: -139.502 where: short stacking energy: -68.654 Base-Backbone interact. energy: 0.167 local terms energy: -80.062172 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -14.561 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: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -135.410512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.410512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.410512 (E_RNA) where: Base-Base interactions energy: -58.307 where: short stacking energy: -58.204 Base-Backbone interact. energy: -0.277 local terms energy: -76.826517 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -9.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -396.780252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.780252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.780252 (E_RNA) where: Base-Base interactions energy: -275.577 where: short stacking energy: -130.880 Base-Backbone interact. energy: -0.984 local terms energy: -120.219646 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -373.975130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.975130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.975130 (E_RNA) where: Base-Base interactions energy: -250.272 where: short stacking energy: -122.830 Base-Backbone interact. energy: -0.044 local terms energy: -123.659541 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -396.989045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.989045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.989045 (E_RNA) where: Base-Base interactions energy: -273.365 where: short stacking energy: -131.113 Base-Backbone interact. energy: -1.306 local terms energy: -122.317160 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -354.183924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.183924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.183924 (E_RNA) where: Base-Base interactions energy: -234.599 where: short stacking energy: -111.577 Base-Backbone interact. energy: -0.151 local terms energy: -119.433470 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -352.883433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.883433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.883433 (E_RNA) where: Base-Base interactions energy: -241.076 where: short stacking energy: -117.241 Base-Backbone interact. energy: -0.417 local terms energy: -111.390569 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -28.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -301.059033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.059033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.059033 (E_RNA) where: Base-Base interactions energy: -190.495 where: short stacking energy: -96.689 Base-Backbone interact. energy: -1.156 local terms energy: -109.407593 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -24.664 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: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -263.240687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.240687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.240687 (E_RNA) where: Base-Base interactions energy: -166.366 where: short stacking energy: -90.346 Base-Backbone interact. energy: -0.255 local terms energy: -96.618853 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -21.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -231.494627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.494627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.494627 (E_RNA) where: Base-Base interactions energy: -139.130 where: short stacking energy: -66.871 Base-Backbone interact. energy: -0.455 local terms energy: -91.910146 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -14.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -139.785941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.785941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.785941 (E_RNA) where: Base-Base interactions energy: -62.047 where: short stacking energy: -52.852 Base-Backbone interact. energy: -0.171 local terms energy: -77.567749 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: 0.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -244.534310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.534310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.534310 (E_RNA) where: Base-Base interactions energy: -150.291 where: short stacking energy: -76.126 Base-Backbone interact. energy: -0.200 local terms energy: -94.042895 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -15.406 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: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -404.435727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.435727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.435727 (E_RNA) where: Base-Base interactions energy: -274.762 where: short stacking energy: -117.192 Base-Backbone interact. energy: -0.124 local terms energy: -129.549342 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -402.794579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.794579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.794579 (E_RNA) where: Base-Base interactions energy: -273.612 where: short stacking energy: -124.288 Base-Backbone interact. energy: -0.803 local terms energy: -128.380335 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -30.257 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: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -366.283791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.283791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.283791 (E_RNA) where: Base-Base interactions energy: -243.625 where: short stacking energy: -123.646 Base-Backbone interact. energy: -0.000 local terms energy: -122.658347 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -18.645 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: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -361.142999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.142999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.142999 (E_RNA) where: Base-Base interactions energy: -240.992 where: short stacking energy: -115.057 Base-Backbone interact. energy: -0.912 local terms energy: -119.238903 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -31.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -345.574559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.574559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.574559 (E_RNA) where: Base-Base interactions energy: -232.762 where: short stacking energy: -109.971 Base-Backbone interact. energy: -0.628 local terms energy: -112.183960 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -29.190 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: 279 Temperature: 1.150000 Total energy: -292.618808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.618808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.618808 (E_RNA) where: Base-Base interactions energy: -185.422 where: short stacking energy: -97.448 Base-Backbone interact. energy: -0.034 local terms energy: -107.162587 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -25.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -304.621454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.621454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.621454 (E_RNA) where: Base-Base interactions energy: -195.992 where: short stacking energy: -93.497 Base-Backbone interact. energy: -0.203 local terms energy: -108.426319 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -23.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -145.396379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.396379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.396379 (E_RNA) where: Base-Base interactions energy: -55.444 where: short stacking energy: -49.803 Base-Backbone interact. energy: -0.357 local terms energy: -89.596183 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -4.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -216.829225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.829225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.829225 (E_RNA) where: Base-Base interactions energy: -128.152 where: short stacking energy: -65.553 Base-Backbone interact. energy: -0.151 local terms energy: -88.526271 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -17.318 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: 279 Temperature: 1.350000 Total energy: -194.055679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.055679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.055679 (E_RNA) where: Base-Base interactions energy: -117.011 where: short stacking energy: -69.667 Base-Backbone interact. energy: -0.085 local terms energy: -76.959071 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -8.798 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: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -408.944218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.944218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.944218 (E_RNA) where: Base-Base interactions energy: -282.625 where: short stacking energy: -127.825 Base-Backbone interact. energy: -0.498 local terms energy: -125.820975 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -30.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -401.761858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.761858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.761858 (E_RNA) where: Base-Base interactions energy: -272.077 where: short stacking energy: -123.990 Base-Backbone interact. energy: -0.020 local terms energy: -129.664696 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -35.484 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: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -372.771838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.771838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.771838 (E_RNA) where: Base-Base interactions energy: -246.858 where: short stacking energy: -111.598 Base-Backbone interact. energy: 0.034 local terms energy: -125.947499 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -16.989 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: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -377.590720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.590720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.590720 (E_RNA) where: Base-Base interactions energy: -252.661 where: short stacking energy: -129.874 Base-Backbone interact. energy: -0.779 local terms energy: -124.150610 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -347.584247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.584247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.584247 (E_RNA) where: Base-Base interactions energy: -229.230 where: short stacking energy: -103.951 Base-Backbone interact. energy: 0.283 local terms energy: -118.636505 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -33.484 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: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -279.888825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.888825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.888825 (E_RNA) where: Base-Base interactions energy: -173.825 where: short stacking energy: -83.901 Base-Backbone interact. energy: 0.323 local terms energy: -106.386707 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -17.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -297.032786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.032786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.032786 (E_RNA) where: Base-Base interactions energy: -194.748 where: short stacking energy: -104.746 Base-Backbone interact. energy: -0.020 local terms energy: -102.264345 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -27.001 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: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -142.925280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.925280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.925280 (E_RNA) where: Base-Base interactions energy: -64.064 where: short stacking energy: -55.078 Base-Backbone interact. energy: 3.117 local terms energy: -81.977719 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: -1.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -200.046183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.046183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.046183 (E_RNA) where: Base-Base interactions energy: -112.548 where: short stacking energy: -60.459 Base-Backbone interact. energy: -1.454 local terms energy: -86.044081 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -11.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -198.591632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.591632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.591632 (E_RNA) where: Base-Base interactions energy: -112.460 where: short stacking energy: -47.566 Base-Backbone interact. energy: 0.556 local terms energy: -86.687851 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -9.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -403.156693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.156693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.156693 (E_RNA) where: Base-Base interactions energy: -280.617 where: short stacking energy: -122.408 Base-Backbone interact. energy: 1.248 local terms energy: -123.787419 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -20.930 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: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -393.900446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.900446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.900446 (E_RNA) where: Base-Base interactions energy: -267.830 where: short stacking energy: -125.367 Base-Backbone interact. energy: -0.011 local terms energy: -126.059538 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -34.032 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: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -393.158777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.158777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.158777 (E_RNA) where: Base-Base interactions energy: -271.830 where: short stacking energy: -118.755 Base-Backbone interact. energy: -0.015 local terms energy: -121.313724 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -369.568291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.568291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.568291 (E_RNA) where: Base-Base interactions energy: -241.129 where: short stacking energy: -118.066 Base-Backbone interact. energy: -0.001 local terms energy: -128.438006 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -17.881 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: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -347.201350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.201350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.201350 (E_RNA) where: Base-Base interactions energy: -233.130 where: short stacking energy: -114.990 Base-Backbone interact. energy: -0.281 local terms energy: -113.790100 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -33.529 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: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -298.279829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.279829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.279829 (E_RNA) where: Base-Base interactions energy: -193.058 where: short stacking energy: -107.836 Base-Backbone interact. energy: 1.591 local terms energy: -106.812728 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -27.527 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: 281 Temperature: 1.200000 Total energy: -270.655507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.655507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.655507 (E_RNA) where: Base-Base interactions energy: -180.658 where: short stacking energy: -80.763 Base-Backbone interact. energy: 0.193 local terms energy: -90.190852 where: bonds (distance) C4'-P energy: -8.112 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -19.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -187.750141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.750141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.750141 (E_RNA) where: Base-Base interactions energy: -116.028 where: short stacking energy: -73.130 Base-Backbone interact. energy: -0.152 local terms energy: -71.570698 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -7.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -122.794558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.794558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.794558 (E_RNA) where: Base-Base interactions energy: -50.588 where: short stacking energy: -39.987 Base-Backbone interact. energy: -0.654 local terms energy: -71.553424 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -2.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -216.054264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.054264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.054264 (E_RNA) where: Base-Base interactions energy: -133.439 where: short stacking energy: -68.483 Base-Backbone interact. energy: -0.214 local terms energy: -82.400662 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -15.516 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: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -396.292554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.292554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.292554 (E_RNA) where: Base-Base interactions energy: -270.674 where: short stacking energy: -122.884 Base-Backbone interact. energy: -0.005 local terms energy: -125.613566 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -13.666 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: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -390.814015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.814015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.814015 (E_RNA) where: Base-Base interactions energy: -273.723 where: short stacking energy: -113.278 Base-Backbone interact. energy: -0.202 local terms energy: -116.889426 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -30.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -397.189442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.189442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.189442 (E_RNA) where: Base-Base interactions energy: -265.509 where: short stacking energy: -124.727 Base-Backbone interact. energy: -0.003 local terms energy: -131.677487 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -20.480 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: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -351.430519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.430519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.430519 (E_RNA) where: Base-Base interactions energy: -228.023 where: short stacking energy: -110.840 Base-Backbone interact. energy: -0.894 local terms energy: -122.513791 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -30.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -347.521341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.521341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.521341 (E_RNA) where: Base-Base interactions energy: -234.107 where: short stacking energy: -113.850 Base-Backbone interact. energy: -0.729 local terms energy: -112.685924 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -294.429760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.429760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.429760 (E_RNA) where: Base-Base interactions energy: -190.169 where: short stacking energy: -84.165 Base-Backbone interact. energy: -3.018 local terms energy: -101.242606 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -17.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -261.605264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.605264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.605264 (E_RNA) where: Base-Base interactions energy: -176.790 where: short stacking energy: -91.552 Base-Backbone interact. energy: -0.108 local terms energy: -84.707198 where: bonds (distance) C4'-P energy: -7.918 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -16.288 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: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -135.589433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.589433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.589433 (E_RNA) where: Base-Base interactions energy: -45.930 where: short stacking energy: -42.088 Base-Backbone interact. energy: -0.748 local terms energy: -88.910697 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -5.635 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: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -222.825647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.825647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.825647 (E_RNA) where: Base-Base interactions energy: -128.023 where: short stacking energy: -68.609 Base-Backbone interact. energy: -0.900 local terms energy: -93.901934 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -132.817062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.817062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.817062 (E_RNA) where: Base-Base interactions energy: -62.671 where: short stacking energy: -50.593 Base-Backbone interact. energy: -0.476 local terms energy: -69.669293 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -6.374 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: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -411.505590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.505590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.505590 (E_RNA) where: Base-Base interactions energy: -273.121 where: short stacking energy: -126.519 Base-Backbone interact. energy: -0.781 local terms energy: -137.603994 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -20.620 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: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -392.584122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.584122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.584122 (E_RNA) where: Base-Base interactions energy: -277.056 where: short stacking energy: -122.644 Base-Backbone interact. energy: -0.613 local terms energy: -114.915112 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -389.233139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.233139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.233139 (E_RNA) where: Base-Base interactions energy: -267.195 where: short stacking energy: -119.422 Base-Backbone interact. energy: -0.001 local terms energy: -122.037222 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -36.503 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: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -337.370642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.370642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.370642 (E_RNA) where: Base-Base interactions energy: -217.455 where: short stacking energy: -109.045 Base-Backbone interact. energy: -0.016 local terms energy: -119.899416 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -28.820 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: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -368.615713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.615713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.615713 (E_RNA) where: Base-Base interactions energy: -245.951 where: short stacking energy: -121.368 Base-Backbone interact. energy: -0.002 local terms energy: -122.662521 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -36.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -292.845669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.845669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.845669 (E_RNA) where: Base-Base interactions energy: -203.633 where: short stacking energy: -86.399 Base-Backbone interact. energy: -0.359 local terms energy: -88.853723 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -11.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -264.404077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.404077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.404077 (E_RNA) where: Base-Base interactions energy: -174.040 where: short stacking energy: -86.148 Base-Backbone interact. energy: -1.706 local terms energy: -88.658077 where: bonds (distance) C4'-P energy: -10.172 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -21.931 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: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -225.629042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.629042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.629042 (E_RNA) where: Base-Base interactions energy: -131.518 where: short stacking energy: -72.954 Base-Backbone interact. energy: -1.033 local terms energy: -93.078381 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -13.726 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: 283 Temperature: 1.300000 Total energy: -143.014389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.014389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.014389 (E_RNA) where: Base-Base interactions energy: -53.367 where: short stacking energy: -50.670 Base-Backbone interact. energy: -0.117 local terms energy: -89.530094 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -11.045 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: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -136.209602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.209602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.209602 (E_RNA) where: Base-Base interactions energy: -69.734 where: short stacking energy: -51.507 Base-Backbone interact. energy: -0.018 local terms energy: -66.457391 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -9.062 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -10.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -402.494750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.494750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.494750 (E_RNA) where: Base-Base interactions energy: -272.554 where: short stacking energy: -135.201 Base-Backbone interact. energy: -0.007 local terms energy: -129.933756 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -398.314526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.314526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.314526 (E_RNA) where: Base-Base interactions energy: -263.258 where: short stacking energy: -129.650 Base-Backbone interact. energy: -0.011 local terms energy: -135.045305 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -37.110 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: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -402.318964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.318964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.318964 (E_RNA) where: Base-Base interactions energy: -279.431 where: short stacking energy: -118.560 Base-Backbone interact. energy: -0.308 local terms energy: -122.579409 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -34.521 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: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -353.511279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.511279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.511279 (E_RNA) where: Base-Base interactions energy: -242.296 where: short stacking energy: -118.015 Base-Backbone interact. energy: -0.697 local terms energy: -110.517626 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -30.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -329.628189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.628189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.628189 (E_RNA) where: Base-Base interactions energy: -220.600 where: short stacking energy: -97.407 Base-Backbone interact. energy: -2.215 local terms energy: -106.812811 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -334.661385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.661385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.661385 (E_RNA) where: Base-Base interactions energy: -225.851 where: short stacking energy: -101.402 Base-Backbone interact. energy: -0.727 local terms energy: -108.083427 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -26.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -267.893721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.893721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.893721 (E_RNA) where: Base-Base interactions energy: -162.924 where: short stacking energy: -84.871 Base-Backbone interact. energy: -0.735 local terms energy: -104.235008 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -16.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -220.493960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.493960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.493960 (E_RNA) where: Base-Base interactions energy: -136.620 where: short stacking energy: -70.051 Base-Backbone interact. energy: -0.478 local terms energy: -83.396109 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -7.906 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: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -142.336678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.336678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.336678 (E_RNA) where: Base-Base interactions energy: -68.642 where: short stacking energy: -64.739 Base-Backbone interact. energy: 4.324 local terms energy: -78.018191 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -10.850 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: 284 Temperature: 1.350000 Total energy: -124.897927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.897927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.897927 (E_RNA) where: Base-Base interactions energy: -48.158 where: short stacking energy: -47.218 Base-Backbone interact. energy: -0.346 local terms energy: -76.394077 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -2.646 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: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -406.145300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.145300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.145300 (E_RNA) where: Base-Base interactions energy: -282.226 where: short stacking energy: -118.722 Base-Backbone interact. energy: -0.440 local terms energy: -123.480024 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -31.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -409.985227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.985227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.985227 (E_RNA) where: Base-Base interactions energy: -276.769 where: short stacking energy: -124.821 Base-Backbone interact. energy: -0.813 local terms energy: -132.402926 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -36.029 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: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -397.335321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.335321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.335321 (E_RNA) where: Base-Base interactions energy: -273.122 where: short stacking energy: -124.630 Base-Backbone interact. energy: -0.015 local terms energy: -124.197999 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -352.861552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.861552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.861552 (E_RNA) where: Base-Base interactions energy: -230.889 where: short stacking energy: -111.038 Base-Backbone interact. energy: -0.134 local terms energy: -121.839255 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -33.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -338.124000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.124000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.124000 (E_RNA) where: Base-Base interactions energy: -217.300 where: short stacking energy: -92.277 Base-Backbone interact. energy: -0.544 local terms energy: -120.279919 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -28.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -313.218470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.218470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.218470 (E_RNA) where: Base-Base interactions energy: -195.559 where: short stacking energy: -99.115 Base-Backbone interact. energy: -0.660 local terms energy: -116.999756 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -26.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -290.845746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.845746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.845746 (E_RNA) where: Base-Base interactions energy: -188.859 where: short stacking energy: -94.407 Base-Backbone interact. energy: -0.537 local terms energy: -101.449381 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -23.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -220.764582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.764582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.764582 (E_RNA) where: Base-Base interactions energy: -128.436 where: short stacking energy: -62.974 Base-Backbone interact. energy: 0.440 local terms energy: -92.768018 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -13.631 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: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -132.059702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.059702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.059702 (E_RNA) where: Base-Base interactions energy: -46.045 where: short stacking energy: -44.753 Base-Backbone interact. energy: 1.084 local terms energy: -87.098265 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -9.765 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: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -126.423734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.423734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.423734 (E_RNA) where: Base-Base interactions energy: -51.980 where: short stacking energy: -31.164 Base-Backbone interact. energy: -0.881 local terms energy: -73.562125 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: 6.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -411.926216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.926216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.926216 (E_RNA) where: Base-Base interactions energy: -283.421 where: short stacking energy: -132.477 Base-Backbone interact. energy: -0.180 local terms energy: -128.325207 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -409.575220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.575220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.575220 (E_RNA) where: Base-Base interactions energy: -277.438 where: short stacking energy: -134.406 Base-Backbone interact. energy: -0.309 local terms energy: -131.828427 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -37.318 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: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -393.423336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.423336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.423336 (E_RNA) where: Base-Base interactions energy: -266.651 where: short stacking energy: -126.937 Base-Backbone interact. energy: -0.518 local terms energy: -126.254657 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -359.173376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.173376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.173376 (E_RNA) where: Base-Base interactions energy: -231.808 where: short stacking energy: -116.098 Base-Backbone interact. energy: -0.590 local terms energy: -126.775031 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -339.126230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.126230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.126230 (E_RNA) where: Base-Base interactions energy: -231.477 where: short stacking energy: -103.181 Base-Backbone interact. energy: -0.061 local terms energy: -107.587851 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -27.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -292.183825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.183825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.183825 (E_RNA) where: Base-Base interactions energy: -184.825 where: short stacking energy: -95.894 Base-Backbone interact. energy: 3.760 local terms energy: -111.118523 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -272.587369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.587369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.587369 (E_RNA) where: Base-Base interactions energy: -174.648 where: short stacking energy: -86.799 Base-Backbone interact. energy: -0.356 local terms energy: -97.582922 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -21.518 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: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -220.835778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.835778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.835778 (E_RNA) where: Base-Base interactions energy: -143.064 where: short stacking energy: -63.155 Base-Backbone interact. energy: -0.478 local terms energy: -77.294093 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -11.388 flat angles C4'-P-C4' energy: -11.005 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -15.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -138.954579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.954579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.954579 (E_RNA) where: Base-Base interactions energy: -69.867 where: short stacking energy: -61.556 Base-Backbone interact. energy: -0.255 local terms energy: -68.832792 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -4.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -120.172955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.172955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.172955 (E_RNA) where: Base-Base interactions energy: -52.927 where: short stacking energy: -48.901 Base-Backbone interact. energy: 1.326 local terms energy: -68.571620 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -12.941 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -5.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -418.173885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.173885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.173885 (E_RNA) where: Base-Base interactions energy: -286.901 where: short stacking energy: -126.355 Base-Backbone interact. energy: -0.011 local terms energy: -131.261921 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -35.312 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: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -392.343395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.343395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.343395 (E_RNA) where: Base-Base interactions energy: -273.185 where: short stacking energy: -125.933 Base-Backbone interact. energy: -0.371 local terms energy: -118.787274 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -31.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -400.782594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.782594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.782594 (E_RNA) where: Base-Base interactions energy: -270.865 where: short stacking energy: -127.538 Base-Backbone interact. energy: -0.282 local terms energy: -129.635558 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -364.017996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.017996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.017996 (E_RNA) where: Base-Base interactions energy: -242.733 where: short stacking energy: -120.604 Base-Backbone interact. energy: -0.309 local terms energy: -120.976725 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -33.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -335.771181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.771181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.771181 (E_RNA) where: Base-Base interactions energy: -227.238 where: short stacking energy: -99.362 Base-Backbone interact. energy: -1.119 local terms energy: -107.414093 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -22.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -324.257796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.257796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.257796 (E_RNA) where: Base-Base interactions energy: -213.856 where: short stacking energy: -111.333 Base-Backbone interact. energy: -1.370 local terms energy: -109.031894 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -26.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -261.308805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.308805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.308805 (E_RNA) where: Base-Base interactions energy: -162.221 where: short stacking energy: -80.364 Base-Backbone interact. energy: -0.338 local terms energy: -98.749160 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -15.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -214.189305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.189305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.189305 (E_RNA) where: Base-Base interactions energy: -115.676 where: short stacking energy: -59.575 Base-Backbone interact. energy: -0.458 local terms energy: -98.055934 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -9.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -124.721613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.721613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.721613 (E_RNA) where: Base-Base interactions energy: -53.336 where: short stacking energy: -48.467 Base-Backbone interact. energy: -0.156 local terms energy: -71.228789 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -0.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -116.836937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.836937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.836937 (E_RNA) where: Base-Base interactions energy: -48.308 where: short stacking energy: -36.327 Base-Backbone interact. energy: 0.408 local terms energy: -68.936900 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -5.162 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: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -405.799404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.799404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.799404 (E_RNA) where: Base-Base interactions energy: -272.107 where: short stacking energy: -138.002 Base-Backbone interact. energy: -0.005 local terms energy: -133.688179 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -20.165 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: 288 Temperature: 0.950000 Total energy: -415.631802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.631802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.631802 (E_RNA) where: Base-Base interactions energy: -277.328 where: short stacking energy: -135.334 Base-Backbone interact. energy: -0.152 local terms energy: -138.152048 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -385.528141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.528141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.528141 (E_RNA) where: Base-Base interactions energy: -260.324 where: short stacking energy: -124.981 Base-Backbone interact. energy: -0.647 local terms energy: -124.556955 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -364.455225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.455225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.455225 (E_RNA) where: Base-Base interactions energy: -242.636 where: short stacking energy: -113.254 Base-Backbone interact. energy: -0.833 local terms energy: -120.985574 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -32.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -310.421965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.421965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.421965 (E_RNA) where: Base-Base interactions energy: -204.528 where: short stacking energy: -106.244 Base-Backbone interact. energy: -0.603 local terms energy: -105.290996 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -26.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -317.911402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.911402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.911402 (E_RNA) where: Base-Base interactions energy: -211.119 where: short stacking energy: -92.821 Base-Backbone interact. energy: -1.877 local terms energy: -104.915370 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -259.010034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.010034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.010034 (E_RNA) where: Base-Base interactions energy: -167.173 where: short stacking energy: -94.244 Base-Backbone interact. energy: 0.162 local terms energy: -91.998812 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -17.925 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: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -243.245195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.245195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.245195 (E_RNA) where: Base-Base interactions energy: -143.914 where: short stacking energy: -68.168 Base-Backbone interact. energy: -0.154 local terms energy: -99.177162 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -13.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -169.482176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.482176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.482176 (E_RNA) where: Base-Base interactions energy: -107.307 where: short stacking energy: -49.606 Base-Backbone interact. energy: 0.978 local terms energy: -63.152715 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: 4.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -123.019554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.019554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.019554 (E_RNA) where: Base-Base interactions energy: -43.558 where: short stacking energy: -42.642 Base-Backbone interact. energy: -0.597 local terms energy: -78.863784 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -6.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -408.794450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.794450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.794450 (E_RNA) where: Base-Base interactions energy: -278.249 where: short stacking energy: -124.504 Base-Backbone interact. energy: -1.518 local terms energy: -129.027625 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -19.828 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: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -404.965308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.965308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.965308 (E_RNA) where: Base-Base interactions energy: -287.003 where: short stacking energy: -116.100 Base-Backbone interact. energy: -1.513 local terms energy: -116.449631 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -397.024887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.024887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.024887 (E_RNA) where: Base-Base interactions energy: -272.549 where: short stacking energy: -131.542 Base-Backbone interact. energy: -0.006 local terms energy: -124.470054 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -366.772443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.772443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.772443 (E_RNA) where: Base-Base interactions energy: -256.260 where: short stacking energy: -126.906 Base-Backbone interact. energy: -0.251 local terms energy: -110.261272 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -343.537452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.537452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.537452 (E_RNA) where: Base-Base interactions energy: -224.169 where: short stacking energy: -123.327 Base-Backbone interact. energy: -0.421 local terms energy: -118.947498 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -14.055 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: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -338.381213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.381213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.381213 (E_RNA) where: Base-Base interactions energy: -233.769 where: short stacking energy: -100.506 Base-Backbone interact. energy: 0.051 local terms energy: -104.662976 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -30.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -285.116543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.116543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.116543 (E_RNA) where: Base-Base interactions energy: -180.782 where: short stacking energy: -83.138 Base-Backbone interact. energy: -0.140 local terms energy: -104.194070 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -16.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -230.179935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.179935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.179935 (E_RNA) where: Base-Base interactions energy: -139.613 where: short stacking energy: -65.358 Base-Backbone interact. energy: -0.212 local terms energy: -90.354912 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -11.269 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: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -185.874648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.874648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.874648 (E_RNA) where: Base-Base interactions energy: -94.638 where: short stacking energy: -42.594 Base-Backbone interact. energy: 0.905 local terms energy: -92.142092 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -10.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -124.725205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.725205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.725205 (E_RNA) where: Base-Base interactions energy: -51.333 where: short stacking energy: -45.699 Base-Backbone interact. energy: -0.312 local terms energy: -73.080151 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -9.055 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: 290 Temperature: 0.900000 Total energy: -416.311650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.311650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.311650 (E_RNA) where: Base-Base interactions energy: -285.748 where: short stacking energy: -125.560 Base-Backbone interact. energy: -0.106 local terms energy: -130.457302 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -413.772589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.772589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.772589 (E_RNA) where: Base-Base interactions energy: -283.554 where: short stacking energy: -127.744 Base-Backbone interact. energy: -1.417 local terms energy: -128.802279 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -379.751191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.751191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.751191 (E_RNA) where: Base-Base interactions energy: -260.258 where: short stacking energy: -124.578 Base-Backbone interact. energy: -0.795 local terms energy: -118.698114 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -33.780 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: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -365.053826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.053826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.053826 (E_RNA) where: Base-Base interactions energy: -244.523 where: short stacking energy: -112.047 Base-Backbone interact. energy: -0.239 local terms energy: -120.291420 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -16.701 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: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -327.165457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.165457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.165457 (E_RNA) where: Base-Base interactions energy: -218.997 where: short stacking energy: -110.367 Base-Backbone interact. energy: -0.957 local terms energy: -107.211714 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -327.178793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.178793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.178793 (E_RNA) where: Base-Base interactions energy: -215.942 where: short stacking energy: -94.115 Base-Backbone interact. energy: -1.095 local terms energy: -110.141606 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -27.294 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: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -276.413122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.413122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.413122 (E_RNA) where: Base-Base interactions energy: -182.661 where: short stacking energy: -89.874 Base-Backbone interact. energy: -0.438 local terms energy: -93.314379 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -4.220 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -215.875638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.875638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.875638 (E_RNA) where: Base-Base interactions energy: -128.113 where: short stacking energy: -68.489 Base-Backbone interact. energy: -0.068 local terms energy: -87.694495 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -12.373 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -13.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -136.376054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.376054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.376054 (E_RNA) where: Base-Base interactions energy: -54.585 where: short stacking energy: -39.888 Base-Backbone interact. energy: -0.562 local terms energy: -81.229503 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -12.630 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: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -122.861631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.861631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.861631 (E_RNA) where: Base-Base interactions energy: -51.027 where: short stacking energy: -49.896 Base-Backbone interact. energy: 2.499 local terms energy: -74.333371 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -1.231 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: 291 Temperature: 0.900000 Total energy: -404.560810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.560810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.560810 (E_RNA) where: Base-Base interactions energy: -277.144 where: short stacking energy: -131.295 Base-Backbone interact. energy: -1.600 local terms energy: -125.816850 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -399.984490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.984490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.984490 (E_RNA) where: Base-Base interactions energy: -277.121 where: short stacking energy: -119.725 Base-Backbone interact. energy: -0.128 local terms energy: -122.735477 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -33.903 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: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -389.273907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.273907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.273907 (E_RNA) where: Base-Base interactions energy: -271.784 where: short stacking energy: -133.937 Base-Backbone interact. energy: -0.031 local terms energy: -117.458740 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -346.713519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.713519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.713519 (E_RNA) where: Base-Base interactions energy: -228.142 where: short stacking energy: -109.586 Base-Backbone interact. energy: -0.666 local terms energy: -117.905883 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -27.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -337.561189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.561189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.561189 (E_RNA) where: Base-Base interactions energy: -219.845 where: short stacking energy: -109.928 Base-Backbone interact. energy: -0.474 local terms energy: -117.241676 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -287.494146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.494146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.494146 (E_RNA) where: Base-Base interactions energy: -183.237 where: short stacking energy: -88.379 Base-Backbone interact. energy: -0.262 local terms energy: -103.995395 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -18.600 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: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -278.545274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.545274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.545274 (E_RNA) where: Base-Base interactions energy: -165.187 where: short stacking energy: -88.798 Base-Backbone interact. energy: -0.718 local terms energy: -112.640665 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -22.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -236.272479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.272479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.272479 (E_RNA) where: Base-Base interactions energy: -142.792 where: short stacking energy: -79.860 Base-Backbone interact. energy: 0.936 local terms energy: -94.416685 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -20.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -138.047625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.047625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.047625 (E_RNA) where: Base-Base interactions energy: -61.144 where: short stacking energy: -57.879 Base-Backbone interact. energy: -0.171 local terms energy: -76.733339 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -6.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -126.447056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.447056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.447056 (E_RNA) where: Base-Base interactions energy: -50.549 where: short stacking energy: -40.705 Base-Backbone interact. energy: -0.213 local terms energy: -75.685134 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -2.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -404.997683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.997683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.997683 (E_RNA) where: Base-Base interactions energy: -282.975 where: short stacking energy: -124.743 Base-Backbone interact. energy: -0.299 local terms energy: -121.723305 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -32.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -405.153495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.153495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.153495 (E_RNA) where: Base-Base interactions energy: -282.081 where: short stacking energy: -127.682 Base-Backbone interact. energy: -0.640 local terms energy: -122.432691 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -37.080 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: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -352.900538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.900538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.900538 (E_RNA) where: Base-Base interactions energy: -239.171 where: short stacking energy: -115.524 Base-Backbone interact. energy: -0.382 local terms energy: -113.347514 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -31.199 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: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -396.553136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.553136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.553136 (E_RNA) where: Base-Base interactions energy: -282.908 where: short stacking energy: -127.520 Base-Backbone interact. energy: -0.567 local terms energy: -113.077809 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -30.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -335.740791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.740791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.740791 (E_RNA) where: Base-Base interactions energy: -211.071 where: short stacking energy: -115.965 Base-Backbone interact. energy: -0.005 local terms energy: -124.665138 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -278.538461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.538461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.538461 (E_RNA) where: Base-Base interactions energy: -179.162 where: short stacking energy: -87.407 Base-Backbone interact. energy: -2.037 local terms energy: -97.339129 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -16.796 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: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -282.260172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.260172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.260172 (E_RNA) where: Base-Base interactions energy: -181.238 where: short stacking energy: -90.168 Base-Backbone interact. energy: -0.471 local terms energy: -100.551404 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -18.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -236.075269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.075269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.075269 (E_RNA) where: Base-Base interactions energy: -146.914 where: short stacking energy: -72.699 Base-Backbone interact. energy: -0.449 local terms energy: -88.712144 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -15.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -124.487313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.487313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.487313 (E_RNA) where: Base-Base interactions energy: -40.057 where: short stacking energy: -38.699 Base-Backbone interact. energy: 0.468 local terms energy: -84.898069 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -7.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -129.581546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.581546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.581546 (E_RNA) where: Base-Base interactions energy: -49.187 where: short stacking energy: -45.548 Base-Backbone interact. energy: 1.317 local terms energy: -81.712044 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -3.725 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: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -410.466146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.466146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.466146 (E_RNA) where: Base-Base interactions energy: -293.508 where: short stacking energy: -130.871 Base-Backbone interact. energy: -0.385 local terms energy: -116.573131 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -393.981410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.981410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.981410 (E_RNA) where: Base-Base interactions energy: -268.007 where: short stacking energy: -118.816 Base-Backbone interact. energy: -0.295 local terms energy: -125.679176 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -31.506 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: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -365.836429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.836429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.836429 (E_RNA) where: Base-Base interactions energy: -238.145 where: short stacking energy: -117.186 Base-Backbone interact. energy: -0.115 local terms energy: -127.576469 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -34.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -328.526829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.526829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.526829 (E_RNA) where: Base-Base interactions energy: -228.391 where: short stacking energy: -110.662 Base-Backbone interact. energy: -0.164 local terms energy: -99.971651 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -25.550 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: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -380.202453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.202453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.202453 (E_RNA) where: Base-Base interactions energy: -253.732 where: short stacking energy: -111.521 Base-Backbone interact. energy: -0.020 local terms energy: -126.449802 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -277.589691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.589691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.589691 (E_RNA) where: Base-Base interactions energy: -171.707 where: short stacking energy: -84.679 Base-Backbone interact. energy: -0.082 local terms energy: -105.800171 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -19.745 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: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -263.432360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.432360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.432360 (E_RNA) where: Base-Base interactions energy: -159.167 where: short stacking energy: -83.327 Base-Backbone interact. energy: -2.240 local terms energy: -102.025236 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -18.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -228.054813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.054813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.054813 (E_RNA) where: Base-Base interactions energy: -143.377 where: short stacking energy: -68.097 Base-Backbone interact. energy: -1.199 local terms energy: -83.479065 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -14.744 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: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -127.001426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.001426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.001426 (E_RNA) where: Base-Base interactions energy: -55.599 where: short stacking energy: -52.123 Base-Backbone interact. energy: -0.166 local terms energy: -71.236467 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -5.801 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: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -135.052274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.052274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.052274 (E_RNA) where: Base-Base interactions energy: -53.435 where: short stacking energy: -52.952 Base-Backbone interact. energy: -0.205 local terms energy: -81.412128 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -4.849 tors. eta vs tors. theta energy: -5.156 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: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -413.117163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.117163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.117163 (E_RNA) where: Base-Base interactions energy: -287.595 where: short stacking energy: -132.975 Base-Backbone interact. energy: -0.123 local terms energy: -125.399452 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -35.596 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: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -388.688147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.688147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.688147 (E_RNA) where: Base-Base interactions energy: -265.243 where: short stacking energy: -123.530 Base-Backbone interact. energy: -0.117 local terms energy: -123.328941 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -359.825302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.825302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.825302 (E_RNA) where: Base-Base interactions energy: -238.520 where: short stacking energy: -114.426 Base-Backbone interact. energy: -0.649 local terms energy: -120.656108 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -29.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -345.836169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.836169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.836169 (E_RNA) where: Base-Base interactions energy: -226.653 where: short stacking energy: -108.679 Base-Backbone interact. energy: -0.052 local terms energy: -119.130958 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -35.262 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: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -357.743505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.743505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.743505 (E_RNA) where: Base-Base interactions energy: -244.872 where: short stacking energy: -114.438 Base-Backbone interact. energy: -0.045 local terms energy: -112.826728 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -34.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -309.441331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.441331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.441331 (E_RNA) where: Base-Base interactions energy: -198.710 where: short stacking energy: -89.307 Base-Backbone interact. energy: -0.107 local terms energy: -110.624964 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -28.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -275.658165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.658165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.658165 (E_RNA) where: Base-Base interactions energy: -177.162 where: short stacking energy: -89.359 Base-Backbone interact. energy: -0.316 local terms energy: -98.180589 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -14.680 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: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -245.430792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.430792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.430792 (E_RNA) where: Base-Base interactions energy: -156.095 where: short stacking energy: -75.532 Base-Backbone interact. energy: -0.302 local terms energy: -89.034249 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -12.730 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -17.070 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: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -132.166992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.166992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.166992 (E_RNA) where: Base-Base interactions energy: -48.007 where: short stacking energy: -42.904 Base-Backbone interact. energy: -0.598 local terms energy: -83.561882 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -6.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -112.871349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.871349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.871349 (E_RNA) where: Base-Base interactions energy: -39.591 where: short stacking energy: -38.668 Base-Backbone interact. energy: -0.293 local terms energy: -72.987746 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: 3.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -404.994649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.994649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.994649 (E_RNA) where: Base-Base interactions energy: -273.785 where: short stacking energy: -129.588 Base-Backbone interact. energy: -1.340 local terms energy: -129.869770 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -374.657698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.657698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.657698 (E_RNA) where: Base-Base interactions energy: -238.883 where: short stacking energy: -114.510 Base-Backbone interact. energy: 0.304 local terms energy: -136.078766 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -17.862 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: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -391.340526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.340526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.340526 (E_RNA) where: Base-Base interactions energy: -266.601 where: short stacking energy: -128.171 Base-Backbone interact. energy: -0.391 local terms energy: -124.347948 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -380.062604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.062604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.062604 (E_RNA) where: Base-Base interactions energy: -263.614 where: short stacking energy: -125.626 Base-Backbone interact. energy: -0.012 local terms energy: -116.436169 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -341.519727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.519727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.519727 (E_RNA) where: Base-Base interactions energy: -224.359 where: short stacking energy: -112.544 Base-Backbone interact. energy: -0.043 local terms energy: -117.117708 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -30.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -313.825866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.825866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.825866 (E_RNA) where: Base-Base interactions energy: -208.532 where: short stacking energy: -89.558 Base-Backbone interact. energy: -0.453 local terms energy: -104.841359 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -19.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -292.605423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.605423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.605423 (E_RNA) where: Base-Base interactions energy: -192.597 where: short stacking energy: -99.935 Base-Backbone interact. energy: 3.402 local terms energy: -103.410382 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -17.011 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: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -234.867504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.867504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.867504 (E_RNA) where: Base-Base interactions energy: -152.070 where: short stacking energy: -75.772 Base-Backbone interact. energy: 0.953 local terms energy: -83.750700 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -11.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -134.887701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.887701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.887701 (E_RNA) where: Base-Base interactions energy: -49.214 where: short stacking energy: -49.033 Base-Backbone interact. energy: -0.605 local terms energy: -85.068900 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -2.425 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: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -117.870824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.870824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.870824 (E_RNA) where: Base-Base interactions energy: -45.765 where: short stacking energy: -45.765 Base-Backbone interact. energy: -0.878 local terms energy: -71.228031 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -3.215 tors. eta vs tors. theta energy: -2.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -407.343619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.343619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.343619 (E_RNA) where: Base-Base interactions energy: -276.877 where: short stacking energy: -129.547 Base-Backbone interact. energy: -0.748 local terms energy: -129.719053 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -17.886 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: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -373.177544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.177544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.177544 (E_RNA) where: Base-Base interactions energy: -257.374 where: short stacking energy: -124.758 Base-Backbone interact. energy: -0.635 local terms energy: -115.167927 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -32.075 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: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -384.686151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.686151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.686151 (E_RNA) where: Base-Base interactions energy: -253.617 where: short stacking energy: -116.870 Base-Backbone interact. energy: -1.406 local terms energy: -129.663083 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -19.884 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: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -386.345504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.345504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.345504 (E_RNA) where: Base-Base interactions energy: -269.804 where: short stacking energy: -116.082 Base-Backbone interact. energy: -0.341 local terms energy: -116.201327 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -31.506 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: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -338.127089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.127089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.127089 (E_RNA) where: Base-Base interactions energy: -233.895 where: short stacking energy: -106.265 Base-Backbone interact. energy: -0.521 local terms energy: -103.710540 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -26.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -281.385951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.385951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.385951 (E_RNA) where: Base-Base interactions energy: -179.397 where: short stacking energy: -87.336 Base-Backbone interact. energy: -0.181 local terms energy: -101.807873 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -17.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -293.847311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.847311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.847311 (E_RNA) where: Base-Base interactions energy: -188.823 where: short stacking energy: -92.680 Base-Backbone interact. energy: -0.049 local terms energy: -104.975421 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -17.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -231.432374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.432374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.432374 (E_RNA) where: Base-Base interactions energy: -143.658 where: short stacking energy: -76.957 Base-Backbone interact. energy: -0.212 local terms energy: -87.562157 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -10.986 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: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -123.621249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.621249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.621249 (E_RNA) where: Base-Base interactions energy: -55.969 where: short stacking energy: -55.207 Base-Backbone interact. energy: -0.832 local terms energy: -66.820341 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -7.650 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: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -120.595744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.595744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.595744 (E_RNA) where: Base-Base interactions energy: -47.189 where: short stacking energy: -47.189 Base-Backbone interact. energy: -0.082 local terms energy: -73.324876 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -5.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -412.521117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.521117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.521117 (E_RNA) where: Base-Base interactions energy: -279.880 where: short stacking energy: -128.791 Base-Backbone interact. energy: -0.063 local terms energy: -132.578370 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -391.983335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.983335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.983335 (E_RNA) where: Base-Base interactions energy: -269.548 where: short stacking energy: -125.117 Base-Backbone interact. energy: -0.483 local terms energy: -121.951876 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -376.952166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.952166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.952166 (E_RNA) where: Base-Base interactions energy: -256.758 where: short stacking energy: -126.778 Base-Backbone interact. energy: -0.031 local terms energy: -120.163272 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -13.944 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: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -374.024588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.024588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.024588 (E_RNA) where: Base-Base interactions energy: -266.614 where: short stacking energy: -114.577 Base-Backbone interact. energy: -0.601 local terms energy: -106.809351 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -30.161 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: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -349.918844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.918844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.918844 (E_RNA) where: Base-Base interactions energy: -234.232 where: short stacking energy: -120.715 Base-Backbone interact. energy: -0.153 local terms energy: -115.534348 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -16.712 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: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -303.037690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.037690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.037690 (E_RNA) where: Base-Base interactions energy: -200.084 where: short stacking energy: -114.071 Base-Backbone interact. energy: -0.351 local terms energy: -102.602829 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -24.789 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: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -269.068936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.068936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.068936 (E_RNA) where: Base-Base interactions energy: -172.738 where: short stacking energy: -79.936 Base-Backbone interact. energy: -0.189 local terms energy: -96.142459 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -18.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -215.273733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.273733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.273733 (E_RNA) where: Base-Base interactions energy: -134.626 where: short stacking energy: -77.582 Base-Backbone interact. energy: -0.127 local terms energy: -80.520677 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -7.462 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: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -136.495270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.495270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.495270 (E_RNA) where: Base-Base interactions energy: -48.727 where: short stacking energy: -47.205 Base-Backbone interact. energy: -0.557 local terms energy: -87.211002 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -8.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -139.040855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.040855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.040855 (E_RNA) where: Base-Base interactions energy: -61.364 where: short stacking energy: -47.414 Base-Backbone interact. energy: 0.452 local terms energy: -78.128999 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -10.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -379.195529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.195529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.195529 (E_RNA) where: Base-Base interactions energy: -257.155 where: short stacking energy: -131.350 Base-Backbone interact. energy: -1.065 local terms energy: -120.975620 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -413.863192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.863192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.863192 (E_RNA) where: Base-Base interactions energy: -275.151 where: short stacking energy: -141.153 Base-Backbone interact. energy: -0.112 local terms energy: -138.600116 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -390.255460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.255460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.255460 (E_RNA) where: Base-Base interactions energy: -260.767 where: short stacking energy: -124.851 Base-Backbone interact. energy: -0.003 local terms energy: -129.485656 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -34.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -380.657408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.657408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.657408 (E_RNA) where: Base-Base interactions energy: -251.684 where: short stacking energy: -121.373 Base-Backbone interact. energy: -0.040 local terms energy: -128.933504 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -337.738965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.738965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.738965 (E_RNA) where: Base-Base interactions energy: -225.867 where: short stacking energy: -106.759 Base-Backbone interact. energy: -0.258 local terms energy: -111.613827 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -29.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -288.973516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.973516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.973516 (E_RNA) where: Base-Base interactions energy: -196.501 where: short stacking energy: -90.427 Base-Backbone interact. energy: 0.744 local terms energy: -93.216134 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -20.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -262.499913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.499913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.499913 (E_RNA) where: Base-Base interactions energy: -157.692 where: short stacking energy: -80.209 Base-Backbone interact. energy: -0.986 local terms energy: -103.822283 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -21.467 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: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -218.528060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.528060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.528060 (E_RNA) where: Base-Base interactions energy: -129.533 where: short stacking energy: -66.292 Base-Backbone interact. energy: -0.123 local terms energy: -88.872328 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -12.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -132.759279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.759279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.759279 (E_RNA) where: Base-Base interactions energy: -63.634 where: short stacking energy: -57.907 Base-Backbone interact. energy: -0.413 local terms energy: -68.712981 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -2.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -118.659974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.659974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.659974 (E_RNA) where: Base-Base interactions energy: -50.156 where: short stacking energy: -39.862 Base-Backbone interact. energy: 1.869 local terms energy: -70.372680 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -7.341 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: 299 Temperature: 0.900000 Total energy: -370.316475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.316475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.316475 (E_RNA) where: Base-Base interactions energy: -246.880 where: short stacking energy: -111.157 Base-Backbone interact. energy: -0.125 local terms energy: -123.311895 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -398.774411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.774411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.774411 (E_RNA) where: Base-Base interactions energy: -270.258 where: short stacking energy: -124.642 Base-Backbone interact. energy: -0.390 local terms energy: -128.125634 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -390.120342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.120342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.120342 (E_RNA) where: Base-Base interactions energy: -268.000 where: short stacking energy: -125.484 Base-Backbone interact. energy: -0.005 local terms energy: -122.115714 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -19.745 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: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -381.384019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.384019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.384019 (E_RNA) where: Base-Base interactions energy: -258.870 where: short stacking energy: -116.271 Base-Backbone interact. energy: -0.130 local terms energy: -122.384378 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -21.961 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: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -336.860448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.860448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.860448 (E_RNA) where: Base-Base interactions energy: -222.207 where: short stacking energy: -109.076 Base-Backbone interact. energy: -0.125 local terms energy: -114.528865 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -28.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -279.662947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.662947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.662947 (E_RNA) where: Base-Base interactions energy: -166.844 where: short stacking energy: -83.496 Base-Backbone interact. energy: -0.463 local terms energy: -112.356001 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -20.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -306.759457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.759457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.759457 (E_RNA) where: Base-Base interactions energy: -198.306 where: short stacking energy: -114.557 Base-Backbone interact. energy: 1.890 local terms energy: -110.343408 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -29.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -235.462551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.462551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.462551 (E_RNA) where: Base-Base interactions energy: -146.404 where: short stacking energy: -74.365 Base-Backbone interact. energy: -0.400 local terms energy: -88.658481 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -17.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -133.048319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.048319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.048319 (E_RNA) where: Base-Base interactions energy: -50.800 where: short stacking energy: -40.625 Base-Backbone interact. energy: -0.111 local terms energy: -82.136737 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -5.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -127.022006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.022006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.022006 (E_RNA) where: Base-Base interactions energy: -53.853 where: short stacking energy: -52.815 Base-Backbone interact. energy: 0.362 local terms energy: -73.530615 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -3.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -409.513419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.513419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.513419 (E_RNA) where: Base-Base interactions energy: -277.086 where: short stacking energy: -129.587 Base-Backbone interact. energy: -0.418 local terms energy: -132.009420 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -18.795 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: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -372.943400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.943400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.943400 (E_RNA) where: Base-Base interactions energy: -253.127 where: short stacking energy: -125.268 Base-Backbone interact. energy: 0.051 local terms energy: -119.867752 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -36.080 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: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -378.312935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.312935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.312935 (E_RNA) where: Base-Base interactions energy: -258.923 where: short stacking energy: -115.974 Base-Backbone interact. energy: -0.648 local terms energy: -118.741971 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -11.626 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: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -396.963318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.963318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.963318 (E_RNA) where: Base-Base interactions energy: -275.595 where: short stacking energy: -133.053 Base-Backbone interact. energy: -0.350 local terms energy: -121.017936 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -350.348669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.348669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.348669 (E_RNA) where: Base-Base interactions energy: -228.483 where: short stacking energy: -104.721 Base-Backbone interact. energy: 0.200 local terms energy: -122.065000 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -31.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -298.680297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.680297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.680297 (E_RNA) where: Base-Base interactions energy: -187.436 where: short stacking energy: -107.642 Base-Backbone interact. energy: 0.434 local terms energy: -111.677819 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -30.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -219.430337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.430337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.430337 (E_RNA) where: Base-Base interactions energy: -132.261 where: short stacking energy: -69.311 Base-Backbone interact. energy: 0.833 local terms energy: -88.001816 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -12.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -226.248304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.248304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.248304 (E_RNA) where: Base-Base interactions energy: -141.360 where: short stacking energy: -92.028 Base-Backbone interact. energy: 2.193 local terms energy: -87.081038 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -21.509 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: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -135.047077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.047077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.047077 (E_RNA) where: Base-Base interactions energy: -63.530 where: short stacking energy: -59.404 Base-Backbone interact. energy: -0.141 local terms energy: -71.376821 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -4.979 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: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -124.786688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.786688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.786688 (E_RNA) where: Base-Base interactions energy: -56.365 where: short stacking energy: -51.334 Base-Backbone interact. energy: -0.887 local terms energy: -67.534934 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -4.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -413.804775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.804775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.804775 (E_RNA) where: Base-Base interactions energy: -280.783 where: short stacking energy: -137.874 Base-Backbone interact. energy: -0.129 local terms energy: -132.893161 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -36.143 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: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -397.878256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.878256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.878256 (E_RNA) where: Base-Base interactions energy: -269.197 where: short stacking energy: -125.746 Base-Backbone interact. energy: -0.128 local terms energy: -128.553579 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -19.070 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: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -373.276262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.276262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.276262 (E_RNA) where: Base-Base interactions energy: -251.399 where: short stacking energy: -125.033 Base-Backbone interact. energy: -0.461 local terms energy: -121.416286 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -32.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -392.642333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.642333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.642333 (E_RNA) where: Base-Base interactions energy: -270.998 where: short stacking energy: -123.966 Base-Backbone interact. energy: -0.190 local terms energy: -121.454491 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -31.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -361.159417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.159417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.159417 (E_RNA) where: Base-Base interactions energy: -246.996 where: short stacking energy: -113.324 Base-Backbone interact. energy: -1.388 local terms energy: -112.774883 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -30.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -277.488444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.488444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.488444 (E_RNA) where: Base-Base interactions energy: -177.452 where: short stacking energy: -92.027 Base-Backbone interact. energy: -0.084 local terms energy: -99.952008 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -23.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -227.766533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.766533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.766533 (E_RNA) where: Base-Base interactions energy: -141.485 where: short stacking energy: -71.837 Base-Backbone interact. energy: -0.163 local terms energy: -86.119398 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -10.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -151.717688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.717688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.717688 (E_RNA) where: Base-Base interactions energy: -72.972 where: short stacking energy: -51.444 Base-Backbone interact. energy: -0.130 local terms energy: -78.615019 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -9.719 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: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -195.286745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.286745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.286745 (E_RNA) where: Base-Base interactions energy: -119.187 where: short stacking energy: -74.428 Base-Backbone interact. energy: -0.749 local terms energy: -75.351166 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -10.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -127.396082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.396082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.396082 (E_RNA) where: Base-Base interactions energy: -65.991 where: short stacking energy: -46.089 Base-Backbone interact. energy: -0.375 local terms energy: -61.029462 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -6.365 tors. eta vs tors. theta energy: -1.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -417.465105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.465105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.465105 (E_RNA) where: Base-Base interactions energy: -281.244 where: short stacking energy: -132.431 Base-Backbone interact. energy: -0.387 local terms energy: -135.834126 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -21.595 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: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -403.514554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.514554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.514554 (E_RNA) where: Base-Base interactions energy: -283.115 where: short stacking energy: -131.729 Base-Backbone interact. energy: -0.434 local terms energy: -119.965012 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -33.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -377.366207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.366207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.366207 (E_RNA) where: Base-Base interactions energy: -254.619 where: short stacking energy: -126.335 Base-Backbone interact. energy: 0.142 local terms energy: -122.889034 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -375.556979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.556979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.556979 (E_RNA) where: Base-Base interactions energy: -262.107 where: short stacking energy: -115.840 Base-Backbone interact. energy: -0.169 local terms energy: -113.280601 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -352.048147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.048147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.048147 (E_RNA) where: Base-Base interactions energy: -232.051 where: short stacking energy: -99.126 Base-Backbone interact. energy: 0.116 local terms energy: -120.112828 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -32.446 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: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -292.712284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.712284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.712284 (E_RNA) where: Base-Base interactions energy: -191.052 where: short stacking energy: -88.990 Base-Backbone interact. energy: -0.394 local terms energy: -101.266735 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -15.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -219.342842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.342842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.342842 (E_RNA) where: Base-Base interactions energy: -139.187 where: short stacking energy: -59.976 Base-Backbone interact. energy: 1.263 local terms energy: -81.418933 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -0.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -145.045130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.045130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.045130 (E_RNA) where: Base-Base interactions energy: -60.829 where: short stacking energy: -60.464 Base-Backbone interact. energy: -0.556 local terms energy: -83.660184 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -9.941 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: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -124.738634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.738634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.738634 (E_RNA) where: Base-Base interactions energy: -48.552 where: short stacking energy: -45.530 Base-Backbone interact. energy: -0.193 local terms energy: -75.993119 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -4.408 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: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -128.893361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.893361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.893361 (E_RNA) where: Base-Base interactions energy: -51.779 where: short stacking energy: -50.781 Base-Backbone interact. energy: -0.450 local terms energy: -76.664438 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -2.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -404.626746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.626746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.626746 (E_RNA) where: Base-Base interactions energy: -277.390 where: short stacking energy: -128.695 Base-Backbone interact. energy: -0.248 local terms energy: -126.989034 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -398.010162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.010162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.010162 (E_RNA) where: Base-Base interactions energy: -277.870 where: short stacking energy: -122.110 Base-Backbone interact. energy: -0.107 local terms energy: -120.033649 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -371.544302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.544302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.544302 (E_RNA) where: Base-Base interactions energy: -245.824 where: short stacking energy: -123.846 Base-Backbone interact. energy: -0.012 local terms energy: -125.707913 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -395.121664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.121664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.121664 (E_RNA) where: Base-Base interactions energy: -268.383 where: short stacking energy: -129.816 Base-Backbone interact. energy: -0.294 local terms energy: -126.444604 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -33.090 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: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -315.750533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.750533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.750533 (E_RNA) where: Base-Base interactions energy: -205.231 where: short stacking energy: -107.709 Base-Backbone interact. energy: -0.021 local terms energy: -110.498541 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -13.232 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: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -292.205775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.205775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.205775 (E_RNA) where: Base-Base interactions energy: -180.028 where: short stacking energy: -97.456 Base-Backbone interact. energy: -0.437 local terms energy: -111.740651 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -25.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -234.834987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.834987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.834987 (E_RNA) where: Base-Base interactions energy: -134.668 where: short stacking energy: -69.702 Base-Backbone interact. energy: -0.550 local terms energy: -99.616769 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -20.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -147.369770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.369770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.369770 (E_RNA) where: Base-Base interactions energy: -67.813 where: short stacking energy: -64.551 Base-Backbone interact. energy: -0.148 local terms energy: -79.408157 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -4.990 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: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -127.921396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.921396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.921396 (E_RNA) where: Base-Base interactions energy: -52.588 where: short stacking energy: -49.905 Base-Backbone interact. energy: -0.118 local terms energy: -75.215060 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -10.406 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -9.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -115.153610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.153610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.153610 (E_RNA) where: Base-Base interactions energy: -59.575 where: short stacking energy: -41.485 Base-Backbone interact. energy: 0.649 local terms energy: -56.227733 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: 3.270 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: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -415.844843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.844843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.844843 (E_RNA) where: Base-Base interactions energy: -281.774 where: short stacking energy: -135.560 Base-Backbone interact. energy: -0.003 local terms energy: -134.066976 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -39.822 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: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -399.751654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.751654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.751654 (E_RNA) where: Base-Base interactions energy: -272.348 where: short stacking energy: -128.383 Base-Backbone interact. energy: -0.001 local terms energy: -127.402680 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -35.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -389.595536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.595536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.595536 (E_RNA) where: Base-Base interactions energy: -258.450 where: short stacking energy: -121.534 Base-Backbone interact. energy: -0.034 local terms energy: -131.112008 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -29.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -364.981106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.981106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.981106 (E_RNA) where: Base-Base interactions energy: -244.512 where: short stacking energy: -121.346 Base-Backbone interact. energy: 0.647 local terms energy: -121.116512 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -32.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -319.819272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.819272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.819272 (E_RNA) where: Base-Base interactions energy: -205.903 where: short stacking energy: -104.116 Base-Backbone interact. energy: -0.076 local terms energy: -113.840813 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -26.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -267.524017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.524017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.524017 (E_RNA) where: Base-Base interactions energy: -167.551 where: short stacking energy: -71.339 Base-Backbone interact. energy: -1.437 local terms energy: -98.536347 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -19.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -233.602474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.602474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.602474 (E_RNA) where: Base-Base interactions energy: -145.045 where: short stacking energy: -80.102 Base-Backbone interact. energy: 3.549 local terms energy: -92.105692 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -17.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -164.101727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.101727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.101727 (E_RNA) where: Base-Base interactions energy: -68.738 where: short stacking energy: -70.198 Base-Backbone interact. energy: -0.396 local terms energy: -94.967042 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -15.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -131.511115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.511115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.511115 (E_RNA) where: Base-Base interactions energy: -56.843 where: short stacking energy: -56.418 Base-Backbone interact. energy: -0.123 local terms energy: -74.545965 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -8.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -124.696762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.696762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.696762 (E_RNA) where: Base-Base interactions energy: -54.480 where: short stacking energy: -47.531 Base-Backbone interact. energy: 0.769 local terms energy: -70.985385 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -5.894 tors. eta vs tors. theta energy: -1.524 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: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -409.425863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.425863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.425863 (E_RNA) where: Base-Base interactions energy: -270.964 where: short stacking energy: -126.258 Base-Backbone interact. energy: -0.023 local terms energy: -138.439456 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -402.787105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.787105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.787105 (E_RNA) where: Base-Base interactions energy: -271.993 where: short stacking energy: -130.765 Base-Backbone interact. energy: -0.043 local terms energy: -130.751315 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -395.719572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.719572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.719572 (E_RNA) where: Base-Base interactions energy: -269.333 where: short stacking energy: -124.188 Base-Backbone interact. energy: -0.587 local terms energy: -125.800041 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -33.147 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: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -360.793888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.793888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.793888 (E_RNA) where: Base-Base interactions energy: -243.456 where: short stacking energy: -131.973 Base-Backbone interact. energy: -0.011 local terms energy: -117.327153 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -34.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -315.020600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.020600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.020600 (E_RNA) where: Base-Base interactions energy: -215.231 where: short stacking energy: -110.318 Base-Backbone interact. energy: -0.002 local terms energy: -99.787671 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -26.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -293.388598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.388598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.388598 (E_RNA) where: Base-Base interactions energy: -195.536 where: short stacking energy: -91.772 Base-Backbone interact. energy: 0.284 local terms energy: -98.136692 where: bonds (distance) C4'-P energy: -11.370 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -23.395 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: 305 Temperature: 1.200000 Total energy: -263.947109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.947109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.947109 (E_RNA) where: Base-Base interactions energy: -162.718 where: short stacking energy: -84.368 Base-Backbone interact. energy: -0.127 local terms energy: -101.101899 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -24.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -135.897307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.897307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.897307 (E_RNA) where: Base-Base interactions energy: -58.117 where: short stacking energy: -44.035 Base-Backbone interact. energy: -0.085 local terms energy: -77.695182 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: 1.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -148.575036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.575036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.575036 (E_RNA) where: Base-Base interactions energy: -54.334 where: short stacking energy: -50.308 Base-Backbone interact. energy: -0.043 local terms energy: -94.198239 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -10.246 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: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -124.270392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.270392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.270392 (E_RNA) where: Base-Base interactions energy: -52.816 where: short stacking energy: -44.336 Base-Backbone interact. energy: 0.694 local terms energy: -72.148353 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: 0.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -421.965075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.965075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.965075 (E_RNA) where: Base-Base interactions energy: -292.362 where: short stacking energy: -129.870 Base-Backbone interact. energy: -0.588 local terms energy: -129.015901 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -35.057 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: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -397.314034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.314034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.314034 (E_RNA) where: Base-Base interactions energy: -274.789 where: short stacking energy: -138.219 Base-Backbone interact. energy: -0.075 local terms energy: -122.449827 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -36.694 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: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -405.632340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.632340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.632340 (E_RNA) where: Base-Base interactions energy: -276.406 where: short stacking energy: -135.863 Base-Backbone interact. energy: -0.015 local terms energy: -129.211473 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -37.697 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: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -351.511944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.511944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.511944 (E_RNA) where: Base-Base interactions energy: -227.734 where: short stacking energy: -108.992 Base-Backbone interact. energy: -0.057 local terms energy: -123.721848 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -28.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -334.285603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.285603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.285603 (E_RNA) where: Base-Base interactions energy: -224.881 where: short stacking energy: -106.388 Base-Backbone interact. energy: -0.757 local terms energy: -108.647890 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -27.315 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: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -287.406174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.406174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.406174 (E_RNA) where: Base-Base interactions energy: -184.872 where: short stacking energy: -97.013 Base-Backbone interact. energy: -0.246 local terms energy: -102.288410 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -25.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -228.037021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.037021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.037021 (E_RNA) where: Base-Base interactions energy: -144.753 where: short stacking energy: -78.033 Base-Backbone interact. energy: -0.147 local terms energy: -83.137571 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -15.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -126.838397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.838397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.838397 (E_RNA) where: Base-Base interactions energy: -44.429 where: short stacking energy: -32.485 Base-Backbone interact. energy: 0.255 local terms energy: -82.664807 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: 2.077 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: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -149.663644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.663644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.663644 (E_RNA) where: Base-Base interactions energy: -71.074 where: short stacking energy: -41.701 Base-Backbone interact. energy: -1.389 local terms energy: -77.201311 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -2.932 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: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -129.045550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.045550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.045550 (E_RNA) where: Base-Base interactions energy: -39.090 where: short stacking energy: -36.188 Base-Backbone interact. energy: -0.020 local terms energy: -89.935612 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -13.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -414.395678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.395678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.395678 (E_RNA) where: Base-Base interactions energy: -279.384 where: short stacking energy: -128.178 Base-Backbone interact. energy: -0.003 local terms energy: -135.008166 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -397.791988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.791988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.791988 (E_RNA) where: Base-Base interactions energy: -274.130 where: short stacking energy: -125.746 Base-Backbone interact. energy: -0.359 local terms energy: -123.303121 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -34.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -384.491332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.491332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.491332 (E_RNA) where: Base-Base interactions energy: -265.562 where: short stacking energy: -130.942 Base-Backbone interact. energy: 0.016 local terms energy: -118.945256 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -20.043 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: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -327.199259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.199259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.199259 (E_RNA) where: Base-Base interactions energy: -208.328 where: short stacking energy: -106.997 Base-Backbone interact. energy: -0.994 local terms energy: -117.876553 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -27.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -356.887202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.887202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.887202 (E_RNA) where: Base-Base interactions energy: -233.106 where: short stacking energy: -107.596 Base-Backbone interact. energy: -0.040 local terms energy: -123.741343 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -30.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -333.019437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.019437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.019437 (E_RNA) where: Base-Base interactions energy: -224.622 where: short stacking energy: -113.354 Base-Backbone interact. energy: -0.018 local terms energy: -108.378723 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -30.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -248.324699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.324699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.324699 (E_RNA) where: Base-Base interactions energy: -138.991 where: short stacking energy: -72.411 Base-Backbone interact. energy: -0.963 local terms energy: -108.371529 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -15.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -141.363138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.363138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.363138 (E_RNA) where: Base-Base interactions energy: -69.040 where: short stacking energy: -54.113 Base-Backbone interact. energy: -0.299 local terms energy: -72.024198 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -9.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -135.557251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.557251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.557251 (E_RNA) where: Base-Base interactions energy: -56.102 where: short stacking energy: -48.905 Base-Backbone interact. energy: -0.886 local terms energy: -78.569055 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -5.491 tors. eta vs tors. theta energy: -8.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -124.513072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.513072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.513072 (E_RNA) where: Base-Base interactions energy: -47.197 where: short stacking energy: -40.268 Base-Backbone interact. energy: -0.316 local terms energy: -76.999933 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -6.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -411.395421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.395421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.395421 (E_RNA) where: Base-Base interactions energy: -282.940 where: short stacking energy: -127.004 Base-Backbone interact. energy: -0.198 local terms energy: -128.257573 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -33.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -408.197110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.197110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.197110 (E_RNA) where: Base-Base interactions energy: -276.737 where: short stacking energy: -127.090 Base-Backbone interact. energy: 0.525 local terms energy: -131.985518 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -37.433 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: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -395.793340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.793340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.793340 (E_RNA) where: Base-Base interactions energy: -270.965 where: short stacking energy: -120.268 Base-Backbone interact. energy: -0.412 local terms energy: -124.416406 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -32.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -320.427223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.427223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.427223 (E_RNA) where: Base-Base interactions energy: -207.947 where: short stacking energy: -108.482 Base-Backbone interact. energy: -0.017 local terms energy: -112.464027 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -30.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -358.112326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.112326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.112326 (E_RNA) where: Base-Base interactions energy: -234.151 where: short stacking energy: -110.610 Base-Backbone interact. energy: -0.642 local terms energy: -123.318671 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -29.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -316.784727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.784727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.784727 (E_RNA) where: Base-Base interactions energy: -204.168 where: short stacking energy: -86.092 Base-Backbone interact. energy: -1.148 local terms energy: -111.468861 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -21.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -227.303311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.303311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.303311 (E_RNA) where: Base-Base interactions energy: -134.196 where: short stacking energy: -73.285 Base-Backbone interact. energy: -0.175 local terms energy: -92.931567 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -16.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -157.307576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.307576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.307576 (E_RNA) where: Base-Base interactions energy: -83.324 where: short stacking energy: -45.749 Base-Backbone interact. energy: -0.244 local terms energy: -73.738696 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -6.727 tors. eta vs tors. theta energy: -6.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -153.555404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.555404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.555404 (E_RNA) where: Base-Base interactions energy: -81.496 where: short stacking energy: -52.818 Base-Backbone interact. energy: 1.653 local terms energy: -73.712096 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -3.400 tors. eta vs tors. theta energy: -7.018 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: 308 Temperature: 1.350000 Total energy: -142.162399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.162399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.162399 (E_RNA) where: Base-Base interactions energy: -69.591 where: short stacking energy: -45.537 Base-Backbone interact. energy: 0.328 local terms energy: -72.899493 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -5.325 tors. eta vs tors. theta energy: -4.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -406.324675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.324675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.324675 (E_RNA) where: Base-Base interactions energy: -281.164 where: short stacking energy: -121.603 Base-Backbone interact. energy: -0.450 local terms energy: -124.710536 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -34.557 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: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -388.182965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.182965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.182965 (E_RNA) where: Base-Base interactions energy: -266.731 where: short stacking energy: -129.653 Base-Backbone interact. energy: -0.074 local terms energy: -121.377701 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -18.170 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: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -405.291218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.291218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.291218 (E_RNA) where: Base-Base interactions energy: -272.066 where: short stacking energy: -119.398 Base-Backbone interact. energy: -0.405 local terms energy: -132.820144 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -332.514225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.514225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.514225 (E_RNA) where: Base-Base interactions energy: -212.780 where: short stacking energy: -113.957 Base-Backbone interact. energy: -0.076 local terms energy: -119.657843 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -34.691 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: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -347.241554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.241554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.241554 (E_RNA) where: Base-Base interactions energy: -232.898 where: short stacking energy: -108.468 Base-Backbone interact. energy: -2.222 local terms energy: -112.121947 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -29.512 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: 309 Temperature: 1.150000 Total energy: -325.184938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.184938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.184938 (E_RNA) where: Base-Base interactions energy: -210.026 where: short stacking energy: -106.308 Base-Backbone interact. energy: 0.021 local terms energy: -115.179634 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -28.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -244.791564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.791564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.791564 (E_RNA) where: Base-Base interactions energy: -150.509 where: short stacking energy: -80.480 Base-Backbone interact. energy: -0.051 local terms energy: -94.231349 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -11.524 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: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -174.855121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.855121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.855121 (E_RNA) where: Base-Base interactions energy: -91.714 where: short stacking energy: -61.360 Base-Backbone interact. energy: -0.167 local terms energy: -82.974016 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -12.676 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: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -151.504014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.504014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.504014 (E_RNA) where: Base-Base interactions energy: -77.825 where: short stacking energy: -54.836 Base-Backbone interact. energy: -0.507 local terms energy: -73.171971 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -5.875 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: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -121.018478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.018478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.018478 (E_RNA) where: Base-Base interactions energy: -39.034 where: short stacking energy: -32.837 Base-Backbone interact. energy: -0.355 local terms energy: -81.630127 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -4.681 tors. eta vs tors. theta energy: -4.327 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: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -403.953945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.953945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.953945 (E_RNA) where: Base-Base interactions energy: -273.518 where: short stacking energy: -138.090 Base-Backbone interact. energy: -0.541 local terms energy: -129.895120 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -404.177796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.177796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.177796 (E_RNA) where: Base-Base interactions energy: -274.675 where: short stacking energy: -119.857 Base-Backbone interact. energy: -0.143 local terms energy: -129.359688 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -394.203478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.203478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.203478 (E_RNA) where: Base-Base interactions energy: -271.106 where: short stacking energy: -120.710 Base-Backbone interact. energy: -0.784 local terms energy: -122.312605 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -30.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -335.171729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.171729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.171729 (E_RNA) where: Base-Base interactions energy: -211.617 where: short stacking energy: -111.145 Base-Backbone interact. energy: -0.361 local terms energy: -123.193827 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -32.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -350.899544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.899544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.899544 (E_RNA) where: Base-Base interactions energy: -232.664 where: short stacking energy: -119.896 Base-Backbone interact. energy: -0.234 local terms energy: -118.001369 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -29.962 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: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -321.162455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.162455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.162455 (E_RNA) where: Base-Base interactions energy: -222.033 where: short stacking energy: -92.450 Base-Backbone interact. energy: -1.323 local terms energy: -97.806271 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -21.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -237.313269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.313269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.313269 (E_RNA) where: Base-Base interactions energy: -149.455 where: short stacking energy: -67.895 Base-Backbone interact. energy: -0.803 local terms energy: -87.054785 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -15.280 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: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -152.805741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.805741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.805741 (E_RNA) where: Base-Base interactions energy: -87.641 where: short stacking energy: -52.671 Base-Backbone interact. energy: 0.580 local terms energy: -65.744883 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -2.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -146.555539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.555539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.555539 (E_RNA) where: Base-Base interactions energy: -70.899 where: short stacking energy: -47.076 Base-Backbone interact. energy: 0.045 local terms energy: -75.701644 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -4.554 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: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -128.510400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.510400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.510400 (E_RNA) where: Base-Base interactions energy: -67.698 where: short stacking energy: -50.219 Base-Backbone interact. energy: -0.228 local terms energy: -60.584625 where: bonds (distance) C4'-P energy: -10.652 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -11.697 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -5.739 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: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -408.252240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.252240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.252240 (E_RNA) where: Base-Base interactions energy: -276.187 where: short stacking energy: -131.324 Base-Backbone interact. energy: -0.017 local terms energy: -132.049016 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -36.588 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: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -403.814220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.814220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.814220 (E_RNA) where: Base-Base interactions energy: -269.287 where: short stacking energy: -133.444 Base-Backbone interact. energy: -0.411 local terms energy: -134.115257 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -389.045853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.045853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.045853 (E_RNA) where: Base-Base interactions energy: -267.951 where: short stacking energy: -115.998 Base-Backbone interact. energy: -0.985 local terms energy: -120.110099 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -331.982211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.982211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.982211 (E_RNA) where: Base-Base interactions energy: -218.964 where: short stacking energy: -113.259 Base-Backbone interact. energy: -0.685 local terms energy: -112.333069 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -22.075 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: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -342.454427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.454427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.454427 (E_RNA) where: Base-Base interactions energy: -230.713 where: short stacking energy: -113.011 Base-Backbone interact. energy: -1.120 local terms energy: -110.621563 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -25.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -333.054231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.054231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.054231 (E_RNA) where: Base-Base interactions energy: -234.638 where: short stacking energy: -94.065 Base-Backbone interact. energy: -1.458 local terms energy: -96.958653 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -20.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -240.045906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.045906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.045906 (E_RNA) where: Base-Base interactions energy: -149.919 where: short stacking energy: -76.690 Base-Backbone interact. energy: -0.669 local terms energy: -89.457582 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -10.675 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: 311 Temperature: 1.250000 Total energy: -149.757845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.757845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.757845 (E_RNA) where: Base-Base interactions energy: -61.623 where: short stacking energy: -57.849 Base-Backbone interact. energy: -0.344 local terms energy: -87.790886 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -5.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -129.472456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.472456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.472456 (E_RNA) where: Base-Base interactions energy: -51.020 where: short stacking energy: -48.143 Base-Backbone interact. energy: -0.980 local terms energy: -77.472538 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -2.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -130.206474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.206474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.206474 (E_RNA) where: Base-Base interactions energy: -56.443 where: short stacking energy: -51.736 Base-Backbone interact. energy: -0.341 local terms energy: -73.422844 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -4.926 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: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -416.193644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.193644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.193644 (E_RNA) where: Base-Base interactions energy: -283.890 where: short stacking energy: -130.932 Base-Backbone interact. energy: -0.299 local terms energy: -132.004286 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -395.177962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.177962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.177962 (E_RNA) where: Base-Base interactions energy: -260.749 where: short stacking energy: -122.290 Base-Backbone interact. energy: -0.741 local terms energy: -133.688576 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -36.713 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: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -375.688820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.688820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.688820 (E_RNA) where: Base-Base interactions energy: -258.503 where: short stacking energy: -118.245 Base-Backbone interact. energy: -0.738 local terms energy: -116.447254 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -30.264 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: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -318.311259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.311259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.311259 (E_RNA) where: Base-Base interactions energy: -206.776 where: short stacking energy: -107.254 Base-Backbone interact. energy: -0.031 local terms energy: -111.504875 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -29.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -367.999724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.999724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.999724 (E_RNA) where: Base-Base interactions energy: -245.236 where: short stacking energy: -104.128 Base-Backbone interact. energy: -0.603 local terms energy: -122.160337 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -28.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -357.174538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.174538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.174538 (E_RNA) where: Base-Base interactions energy: -237.481 where: short stacking energy: -109.807 Base-Backbone interact. energy: -0.005 local terms energy: -119.689202 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -219.907261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.907261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.907261 (E_RNA) where: Base-Base interactions energy: -131.474 where: short stacking energy: -62.930 Base-Backbone interact. energy: 1.085 local terms energy: -89.518425 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -9.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -145.617847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.617847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.617847 (E_RNA) where: Base-Base interactions energy: -63.453 where: short stacking energy: -54.176 Base-Backbone interact. energy: -0.491 local terms energy: -81.673875 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -6.561 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: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -124.585517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.585517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.585517 (E_RNA) where: Base-Base interactions energy: -46.950 where: short stacking energy: -44.619 Base-Backbone interact. energy: -1.238 local terms energy: -76.397903 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: 4.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -122.573299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.573299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.573299 (E_RNA) where: Base-Base interactions energy: -38.234 where: short stacking energy: -34.929 Base-Backbone interact. energy: -0.116 local terms energy: -84.222972 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -4.902 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: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -414.643929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.643929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.643929 (E_RNA) where: Base-Base interactions energy: -275.909 where: short stacking energy: -128.806 Base-Backbone interact. energy: -0.264 local terms energy: -138.471582 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -37.193 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: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -381.658467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.658467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.658467 (E_RNA) where: Base-Base interactions energy: -260.620 where: short stacking energy: -125.089 Base-Backbone interact. energy: -0.177 local terms energy: -120.861959 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -388.594449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.594449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.594449 (E_RNA) where: Base-Base interactions energy: -269.994 where: short stacking energy: -127.674 Base-Backbone interact. energy: -0.495 local terms energy: -118.104934 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -31.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -370.881398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.881398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.881398 (E_RNA) where: Base-Base interactions energy: -265.504 where: short stacking energy: -114.787 Base-Backbone interact. energy: -0.169 local terms energy: -105.208687 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -314.709365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.709365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.709365 (E_RNA) where: Base-Base interactions energy: -196.206 where: short stacking energy: -89.781 Base-Backbone interact. energy: -0.587 local terms energy: -117.916818 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -25.991 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: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -332.584473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.584473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.584473 (E_RNA) where: Base-Base interactions energy: -224.729 where: short stacking energy: -109.199 Base-Backbone interact. energy: -0.207 local terms energy: -107.648055 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -242.008577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.008577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.008577 (E_RNA) where: Base-Base interactions energy: -150.935 where: short stacking energy: -75.159 Base-Backbone interact. energy: -0.047 local terms energy: -91.025884 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -12.738 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: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -134.499279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.499279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.499279 (E_RNA) where: Base-Base interactions energy: -73.189 where: short stacking energy: -55.831 Base-Backbone interact. energy: -0.466 local terms energy: -60.844410 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: 0.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -134.715530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.715530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.715530 (E_RNA) where: Base-Base interactions energy: -56.986 where: short stacking energy: -49.357 Base-Backbone interact. energy: 0.244 local terms energy: -77.973586 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -7.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -123.753403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.753403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.753403 (E_RNA) where: Base-Base interactions energy: -44.218 where: short stacking energy: -38.717 Base-Backbone interact. energy: -0.479 local terms energy: -79.055874 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -5.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -409.024701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.024701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.024701 (E_RNA) where: Base-Base interactions energy: -279.969 where: short stacking energy: -136.071 Base-Backbone interact. energy: -0.006 local terms energy: -129.049859 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -18.002 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: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -398.861924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.861924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.861924 (E_RNA) where: Base-Base interactions energy: -270.683 where: short stacking energy: -122.869 Base-Backbone interact. energy: -0.016 local terms energy: -128.162448 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -398.289579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.289579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.289579 (E_RNA) where: Base-Base interactions energy: -269.577 where: short stacking energy: -131.942 Base-Backbone interact. energy: -0.124 local terms energy: -128.588942 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -392.842378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.842378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.842378 (E_RNA) where: Base-Base interactions energy: -271.692 where: short stacking energy: -123.606 Base-Backbone interact. energy: 0.783 local terms energy: -121.933253 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -32.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -331.624655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.624655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.624655 (E_RNA) where: Base-Base interactions energy: -218.127 where: short stacking energy: -105.611 Base-Backbone interact. energy: -0.231 local terms energy: -113.266382 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -27.431 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: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -271.708976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.708976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.708976 (E_RNA) where: Base-Base interactions energy: -168.004 where: short stacking energy: -91.924 Base-Backbone interact. energy: -0.777 local terms energy: -102.927581 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -20.255 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: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -236.249718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.249718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.249718 (E_RNA) where: Base-Base interactions energy: -138.691 where: short stacking energy: -76.174 Base-Backbone interact. energy: -0.112 local terms energy: -97.446019 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -12.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -181.274531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.274531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.274531 (E_RNA) where: Base-Base interactions energy: -102.592 where: short stacking energy: -58.435 Base-Backbone interact. energy: -1.053 local terms energy: -77.629105 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -3.344 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: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -127.017385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.017385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.017385 (E_RNA) where: Base-Base interactions energy: -48.499 where: short stacking energy: -46.108 Base-Backbone interact. energy: -1.068 local terms energy: -77.450380 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -5.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -114.138184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.138184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.138184 (E_RNA) where: Base-Base interactions energy: -53.645 where: short stacking energy: -45.537 Base-Backbone interact. energy: -0.701 local terms energy: -59.793026 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: 1.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -397.886519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.886519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.886519 (E_RNA) where: Base-Base interactions energy: -269.312 where: short stacking energy: -119.770 Base-Backbone interact. energy: -0.022 local terms energy: -128.552778 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -33.140 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: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -399.959169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.959169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.959169 (E_RNA) where: Base-Base interactions energy: -265.829 where: short stacking energy: -123.724 Base-Backbone interact. energy: -0.003 local terms energy: -134.127413 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -33.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -399.346224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.346224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.346224 (E_RNA) where: Base-Base interactions energy: -267.819 where: short stacking energy: -119.971 Base-Backbone interact. energy: -0.795 local terms energy: -130.732203 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -21.922 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: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -401.430199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.430199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.430199 (E_RNA) where: Base-Base interactions energy: -278.286 where: short stacking energy: -130.055 Base-Backbone interact. energy: -0.105 local terms energy: -123.039799 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -350.283284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.283284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.283284 (E_RNA) where: Base-Base interactions energy: -235.156 where: short stacking energy: -112.807 Base-Backbone interact. energy: -0.172 local terms energy: -114.955970 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -32.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -273.983871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.983871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.983871 (E_RNA) where: Base-Base interactions energy: -173.483 where: short stacking energy: -96.352 Base-Backbone interact. energy: -0.600 local terms energy: -99.901131 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -24.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -238.421343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.421343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.421343 (E_RNA) where: Base-Base interactions energy: -146.205 where: short stacking energy: -75.929 Base-Backbone interact. energy: -0.309 local terms energy: -91.907022 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -13.735 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: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -234.039897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.039897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.039897 (E_RNA) where: Base-Base interactions energy: -147.047 where: short stacking energy: -84.089 Base-Backbone interact. energy: 0.290 local terms energy: -87.282786 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -16.311 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: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -147.247778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.247778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.247778 (E_RNA) where: Base-Base interactions energy: -61.584 where: short stacking energy: -49.440 Base-Backbone interact. energy: -0.091 local terms energy: -85.571898 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -12.341 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: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -114.751270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.751270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.751270 (E_RNA) where: Base-Base interactions energy: -46.006 where: short stacking energy: -43.113 Base-Backbone interact. energy: -0.946 local terms energy: -67.798433 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -3.845 tors. eta vs tors. theta energy: -4.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -398.193613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.193613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.193613 (E_RNA) where: Base-Base interactions energy: -265.946 where: short stacking energy: -134.121 Base-Backbone interact. energy: 0.066 local terms energy: -132.313648 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -19.356 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: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -405.739697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.739697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.739697 (E_RNA) where: Base-Base interactions energy: -272.428 where: short stacking energy: -126.372 Base-Backbone interact. energy: -0.379 local terms energy: -132.932583 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -39.618 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: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -400.777433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.777433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.777433 (E_RNA) where: Base-Base interactions energy: -270.528 where: short stacking energy: -123.134 Base-Backbone interact. energy: 0.250 local terms energy: -130.500002 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -361.631074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.631074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.631074 (E_RNA) where: Base-Base interactions energy: -250.519 where: short stacking energy: -115.375 Base-Backbone interact. energy: -0.271 local terms energy: -110.841663 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -25.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -360.757435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.757435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.757435 (E_RNA) where: Base-Base interactions energy: -234.468 where: short stacking energy: -115.086 Base-Backbone interact. energy: -0.096 local terms energy: -126.193184 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -30.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -300.657608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.657608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.657608 (E_RNA) where: Base-Base interactions energy: -199.944 where: short stacking energy: -105.135 Base-Backbone interact. energy: 1.580 local terms energy: -102.294006 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -25.225 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: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -252.650221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.650221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.650221 (E_RNA) where: Base-Base interactions energy: -163.987 where: short stacking energy: -76.558 Base-Backbone interact. energy: 1.166 local terms energy: -89.829927 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -14.483 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: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -227.584797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.584797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.584797 (E_RNA) where: Base-Base interactions energy: -139.481 where: short stacking energy: -86.094 Base-Backbone interact. energy: -0.044 local terms energy: -88.060409 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -15.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -133.531174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.531174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.531174 (E_RNA) where: Base-Base interactions energy: -56.222 where: short stacking energy: -56.222 Base-Backbone interact. energy: -0.327 local terms energy: -76.982299 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -10.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -108.796441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.796441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.796441 (E_RNA) where: Base-Base interactions energy: -37.984 where: short stacking energy: -37.984 Base-Backbone interact. energy: -1.513 local terms energy: -69.299642 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: 1.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -407.289163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.289163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.289163 (E_RNA) where: Base-Base interactions energy: -279.758 where: short stacking energy: -133.798 Base-Backbone interact. energy: -0.147 local terms energy: -127.384849 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -18.797 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: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -409.148853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.148853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.148853 (E_RNA) where: Base-Base interactions energy: -274.311 where: short stacking energy: -130.426 Base-Backbone interact. energy: -0.027 local terms energy: -134.811150 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -387.068089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.068089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.068089 (E_RNA) where: Base-Base interactions energy: -275.307 where: short stacking energy: -123.671 Base-Backbone interact. energy: 0.325 local terms energy: -112.086450 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -31.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -385.046494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.046494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.046494 (E_RNA) where: Base-Base interactions energy: -262.337 where: short stacking energy: -132.967 Base-Backbone interact. energy: -0.690 local terms energy: -122.019741 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -344.964671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.964671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.964671 (E_RNA) where: Base-Base interactions energy: -227.381 where: short stacking energy: -111.735 Base-Backbone interact. energy: -0.669 local terms energy: -116.915048 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -15.201 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: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -322.822861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.822861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.822861 (E_RNA) where: Base-Base interactions energy: -209.436 where: short stacking energy: -109.437 Base-Backbone interact. energy: -0.011 local terms energy: -113.376488 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -34.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -228.126865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.126865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.126865 (E_RNA) where: Base-Base interactions energy: -138.998 where: short stacking energy: -66.953 Base-Backbone interact. energy: -0.121 local terms energy: -89.007818 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -12.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -229.335727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.335727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.335727 (E_RNA) where: Base-Base interactions energy: -142.109 where: short stacking energy: -74.093 Base-Backbone interact. energy: -0.333 local terms energy: -86.894014 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -19.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -131.697944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.697944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.697944 (E_RNA) where: Base-Base interactions energy: -60.697 where: short stacking energy: -46.742 Base-Backbone interact. energy: -0.749 local terms energy: -70.252310 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -3.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -134.950270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.950270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.950270 (E_RNA) where: Base-Base interactions energy: -76.221 where: short stacking energy: -33.385 Base-Backbone interact. energy: -0.301 local terms energy: -58.428563 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -13.125 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: 0.189 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: 318 Temperature: 0.900000 Total energy: -418.306530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.306530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.306530 (E_RNA) where: Base-Base interactions energy: -283.178 where: short stacking energy: -133.896 Base-Backbone interact. energy: -0.149 local terms energy: -134.979767 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -407.573086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.573086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.573086 (E_RNA) where: Base-Base interactions energy: -277.963 where: short stacking energy: -126.972 Base-Backbone interact. energy: 0.430 local terms energy: -130.039787 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -14.501 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: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -395.008425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.008425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.008425 (E_RNA) where: Base-Base interactions energy: -273.730 where: short stacking energy: -121.921 Base-Backbone interact. energy: -0.405 local terms energy: -120.873576 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -19.630 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: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -378.862617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.862617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.862617 (E_RNA) where: Base-Base interactions energy: -260.498 where: short stacking energy: -119.235 Base-Backbone interact. energy: -0.365 local terms energy: -117.999880 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -29.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -307.683922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.683922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.683922 (E_RNA) where: Base-Base interactions energy: -209.200 where: short stacking energy: -99.041 Base-Backbone interact. energy: -0.750 local terms energy: -97.734073 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -14.146 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: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -344.631178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.631178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.631178 (E_RNA) where: Base-Base interactions energy: -231.274 where: short stacking energy: -108.868 Base-Backbone interact. energy: -1.171 local terms energy: -112.186825 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -29.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -237.046618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.046618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.046618 (E_RNA) where: Base-Base interactions energy: -142.571 where: short stacking energy: -66.603 Base-Backbone interact. energy: 0.987 local terms energy: -95.462574 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -13.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -208.956660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.956660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.956660 (E_RNA) where: Base-Base interactions energy: -116.494 where: short stacking energy: -66.763 Base-Backbone interact. energy: 0.521 local terms energy: -92.983009 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -12.513 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: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -148.911983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.911983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.911983 (E_RNA) where: Base-Base interactions energy: -61.058 where: short stacking energy: -51.371 Base-Backbone interact. energy: -0.494 local terms energy: -87.359848 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -8.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -135.271607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.271607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.271607 (E_RNA) where: Base-Base interactions energy: -55.834 where: short stacking energy: -48.278 Base-Backbone interact. energy: 1.061 local terms energy: -80.498347 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -9.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -394.950346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.950346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.950346 (E_RNA) where: Base-Base interactions energy: -270.246 where: short stacking energy: -128.812 Base-Backbone interact. energy: -0.323 local terms energy: -124.381416 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -34.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -407.938451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.938451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.938451 (E_RNA) where: Base-Base interactions energy: -273.330 where: short stacking energy: -131.826 Base-Backbone interact. energy: 1.597 local terms energy: -136.205031 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -387.058049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.058049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.058049 (E_RNA) where: Base-Base interactions energy: -272.248 where: short stacking energy: -124.142 Base-Backbone interact. energy: 0.452 local terms energy: -115.261781 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -366.690030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.690030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.690030 (E_RNA) where: Base-Base interactions energy: -243.197 where: short stacking energy: -113.767 Base-Backbone interact. energy: -0.026 local terms energy: -123.467616 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -28.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -332.678132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.678132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.678132 (E_RNA) where: Base-Base interactions energy: -221.856 where: short stacking energy: -107.286 Base-Backbone interact. energy: -1.179 local terms energy: -109.643179 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -28.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -337.247847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.247847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.247847 (E_RNA) where: Base-Base interactions energy: -220.982 where: short stacking energy: -105.552 Base-Backbone interact. energy: -0.284 local terms energy: -115.982042 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -250.837191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.837191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.837191 (E_RNA) where: Base-Base interactions energy: -157.241 where: short stacking energy: -87.264 Base-Backbone interact. energy: -0.246 local terms energy: -93.349566 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -24.704 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: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -136.347526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.347526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.347526 (E_RNA) where: Base-Base interactions energy: -53.247 where: short stacking energy: -53.247 Base-Backbone interact. energy: -0.678 local terms energy: -82.422465 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -7.516 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: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -214.412105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.412105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.412105 (E_RNA) where: Base-Base interactions energy: -117.882 where: short stacking energy: -68.309 Base-Backbone interact. energy: 0.169 local terms energy: -96.699712 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -14.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -126.396722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.396722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.396722 (E_RNA) where: Base-Base interactions energy: -49.905 where: short stacking energy: -49.131 Base-Backbone interact. energy: -0.015 local terms energy: -76.476387 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -4.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -420.559424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.559424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.559424 (E_RNA) where: Base-Base interactions energy: -291.400 where: short stacking energy: -136.374 Base-Backbone interact. energy: -1.391 local terms energy: -127.768732 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -21.939 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: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -392.036290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.036290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.036290 (E_RNA) where: Base-Base interactions energy: -260.956 where: short stacking energy: -118.877 Base-Backbone interact. energy: -0.001 local terms energy: -131.079391 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -396.639716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.639716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.639716 (E_RNA) where: Base-Base interactions energy: -273.047 where: short stacking energy: -121.209 Base-Backbone interact. energy: -0.266 local terms energy: -123.326820 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -32.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -379.251694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.251694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.251694 (E_RNA) where: Base-Base interactions energy: -255.545 where: short stacking energy: -128.943 Base-Backbone interact. energy: -0.010 local terms energy: -123.696842 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -357.141920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.141920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.141920 (E_RNA) where: Base-Base interactions energy: -237.887 where: short stacking energy: -116.707 Base-Backbone interact. energy: 1.886 local terms energy: -121.141043 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -29.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -351.837913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.837913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.837913 (E_RNA) where: Base-Base interactions energy: -233.328 where: short stacking energy: -116.868 Base-Backbone interact. energy: -0.001 local terms energy: -118.508338 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -31.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -270.373769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.373769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.373769 (E_RNA) where: Base-Base interactions energy: -166.966 where: short stacking energy: -75.444 Base-Backbone interact. energy: -0.196 local terms energy: -103.211942 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -18.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -140.152969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.152969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.152969 (E_RNA) where: Base-Base interactions energy: -58.720 where: short stacking energy: -49.990 Base-Backbone interact. energy: -0.143 local terms energy: -81.290306 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -11.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -223.635825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.635825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.635825 (E_RNA) where: Base-Base interactions energy: -129.623 where: short stacking energy: -75.804 Base-Backbone interact. energy: 0.722 local terms energy: -94.734560 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -15.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -128.245358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.245358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.245358 (E_RNA) where: Base-Base interactions energy: -49.050 where: short stacking energy: -44.394 Base-Backbone interact. energy: -0.263 local terms energy: -78.932292 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -13.635 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: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -422.609738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.609738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.609738 (E_RNA) where: Base-Base interactions energy: -292.758 where: short stacking energy: -141.409 Base-Backbone interact. energy: -0.790 local terms energy: -129.062466 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -404.308672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.308672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.308672 (E_RNA) where: Base-Base interactions energy: -273.186 where: short stacking energy: -133.554 Base-Backbone interact. energy: -1.597 local terms energy: -129.526001 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -39.451 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: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -386.152749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.152749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.152749 (E_RNA) where: Base-Base interactions energy: -254.103 where: short stacking energy: -121.680 Base-Backbone interact. energy: -0.346 local terms energy: -131.703680 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -333.384143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.384143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.384143 (E_RNA) where: Base-Base interactions energy: -214.350 where: short stacking energy: -122.430 Base-Backbone interact. energy: 0.163 local terms energy: -119.197665 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -386.727219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.727219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.727219 (E_RNA) where: Base-Base interactions energy: -264.176 where: short stacking energy: -121.083 Base-Backbone interact. energy: -0.789 local terms energy: -121.762405 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -17.071 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: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -317.215698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.215698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.215698 (E_RNA) where: Base-Base interactions energy: -209.491 where: short stacking energy: -101.510 Base-Backbone interact. energy: -0.075 local terms energy: -107.648838 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -14.764 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: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -241.975050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.975050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.975050 (E_RNA) where: Base-Base interactions energy: -158.168 where: short stacking energy: -88.718 Base-Backbone interact. energy: -0.212 local terms energy: -83.595820 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -8.230 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: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -149.557718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.557718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.557718 (E_RNA) where: Base-Base interactions energy: -67.455 where: short stacking energy: -57.330 Base-Backbone interact. energy: -0.359 local terms energy: -81.743583 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -8.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -142.345098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.345098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.345098 (E_RNA) where: Base-Base interactions energy: -60.625 where: short stacking energy: -57.926 Base-Backbone interact. energy: -1.235 local terms energy: -80.485089 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -11.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -135.862357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.862357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.862357 (E_RNA) where: Base-Base interactions energy: -58.874 where: short stacking energy: -52.691 Base-Backbone interact. energy: -0.248 local terms energy: -76.739712 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -2.693 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: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -415.825267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.825267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.825267 (E_RNA) where: Base-Base interactions energy: -280.877 where: short stacking energy: -135.488 Base-Backbone interact. energy: -0.015 local terms energy: -134.934205 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -398.964854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.964854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.964854 (E_RNA) where: Base-Base interactions energy: -266.994 where: short stacking energy: -120.718 Base-Backbone interact. energy: -1.471 local terms energy: -130.499069 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -33.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -340.739100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.739100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.739100 (E_RNA) where: Base-Base interactions energy: -221.489 where: short stacking energy: -117.007 Base-Backbone interact. energy: -0.239 local terms energy: -119.011839 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -30.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -376.072340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.072340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.072340 (E_RNA) where: Base-Base interactions energy: -255.396 where: short stacking energy: -116.611 Base-Backbone interact. energy: -0.099 local terms energy: -120.576705 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -33.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -376.185921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.185921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.185921 (E_RNA) where: Base-Base interactions energy: -262.656 where: short stacking energy: -121.343 Base-Backbone interact. energy: -0.934 local terms energy: -112.595932 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -333.686267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.686267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.686267 (E_RNA) where: Base-Base interactions energy: -222.445 where: short stacking energy: -113.991 Base-Backbone interact. energy: -0.023 local terms energy: -111.218402 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -226.950330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.950330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.950330 (E_RNA) where: Base-Base interactions energy: -128.396 where: short stacking energy: -64.013 Base-Backbone interact. energy: -0.184 local terms energy: -98.369940 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -18.503 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: 322 Temperature: 1.250000 Total energy: -173.238653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.238653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.238653 (E_RNA) where: Base-Base interactions energy: -93.981 where: short stacking energy: -62.663 Base-Backbone interact. energy: 1.910 local terms energy: -81.168093 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -11.656 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: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -141.480935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.480935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.480935 (E_RNA) where: Base-Base interactions energy: -53.889 where: short stacking energy: -50.917 Base-Backbone interact. energy: -0.647 local terms energy: -86.945394 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -9.263 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: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -127.342725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.342725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.342725 (E_RNA) where: Base-Base interactions energy: -54.061 where: short stacking energy: -48.767 Base-Backbone interact. energy: -0.087 local terms energy: -73.194998 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -5.159 tors. eta vs tors. theta energy: -11.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -420.100697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.100697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.100697 (E_RNA) where: Base-Base interactions energy: -290.065 where: short stacking energy: -135.982 Base-Backbone interact. energy: -1.018 local terms energy: -129.017709 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -393.946755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.946755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.946755 (E_RNA) where: Base-Base interactions energy: -271.411 where: short stacking energy: -112.186 Base-Backbone interact. energy: -0.795 local terms energy: -121.740469 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -341.886072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.886072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.886072 (E_RNA) where: Base-Base interactions energy: -220.665 where: short stacking energy: -117.689 Base-Backbone interact. energy: -0.277 local terms energy: -120.944350 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -20.119 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: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -378.239024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.239024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.239024 (E_RNA) where: Base-Base interactions energy: -262.736 where: short stacking energy: -119.849 Base-Backbone interact. energy: -1.025 local terms energy: -114.477502 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -29.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -366.056792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.056792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.056792 (E_RNA) where: Base-Base interactions energy: -248.981 where: short stacking energy: -117.362 Base-Backbone interact. energy: -0.183 local terms energy: -116.892261 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -28.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -351.471243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.471243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.471243 (E_RNA) where: Base-Base interactions energy: -232.275 where: short stacking energy: -116.554 Base-Backbone interact. energy: -0.372 local terms energy: -118.824329 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -17.266 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: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -255.912649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.912649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.912649 (E_RNA) where: Base-Base interactions energy: -162.428 where: short stacking energy: -76.955 Base-Backbone interact. energy: 0.400 local terms energy: -93.885152 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -24.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -174.478888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.478888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.478888 (E_RNA) where: Base-Base interactions energy: -92.110 where: short stacking energy: -54.176 Base-Backbone interact. energy: 0.685 local terms energy: -83.054330 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -2.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -124.271687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.271687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.271687 (E_RNA) where: Base-Base interactions energy: -57.861 where: short stacking energy: -43.697 Base-Backbone interact. energy: -1.335 local terms energy: -65.075752 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -2.047 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: 323 Temperature: 1.350000 Total energy: -121.802191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.802191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.802191 (E_RNA) where: Base-Base interactions energy: -51.295 where: short stacking energy: -38.591 Base-Backbone interact. energy: -0.411 local terms energy: -70.095687 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: 5.081 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: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -414.978652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.978652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.978652 (E_RNA) where: Base-Base interactions energy: -290.062 where: short stacking energy: -137.964 Base-Backbone interact. energy: -0.020 local terms energy: -124.896098 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -409.276081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.276081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.276081 (E_RNA) where: Base-Base interactions energy: -280.048 where: short stacking energy: -113.352 Base-Backbone interact. energy: -2.307 local terms energy: -126.921071 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -390.825882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.825882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.825882 (E_RNA) where: Base-Base interactions energy: -275.099 where: short stacking energy: -120.236 Base-Backbone interact. energy: -2.028 local terms energy: -113.698879 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -27.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -331.819504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.819504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.819504 (E_RNA) where: Base-Base interactions energy: -218.536 where: short stacking energy: -106.674 Base-Backbone interact. energy: -1.201 local terms energy: -112.082877 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -25.028 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: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -353.030356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.030356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.030356 (E_RNA) where: Base-Base interactions energy: -235.045 where: short stacking energy: -122.457 Base-Backbone interact. energy: 0.101 local terms energy: -118.086855 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -364.579826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.579826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.579826 (E_RNA) where: Base-Base interactions energy: -252.348 where: short stacking energy: -107.853 Base-Backbone interact. energy: -0.102 local terms energy: -112.129842 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -233.235837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.235837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.235837 (E_RNA) where: Base-Base interactions energy: -138.224 where: short stacking energy: -79.964 Base-Backbone interact. energy: -0.816 local terms energy: -94.195894 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -18.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -203.717631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.717631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.717631 (E_RNA) where: Base-Base interactions energy: -123.888 where: short stacking energy: -62.960 Base-Backbone interact. energy: -0.610 local terms energy: -79.219291 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -4.225 tors. eta vs tors. theta energy: -3.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -142.891244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.891244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.891244 (E_RNA) where: Base-Base interactions energy: -52.634 where: short stacking energy: -49.251 Base-Backbone interact. energy: -0.206 local terms energy: -90.051037 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -2.792 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: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -124.329183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.329183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.329183 (E_RNA) where: Base-Base interactions energy: -55.939 where: short stacking energy: -54.011 Base-Backbone interact. energy: -0.319 local terms energy: -68.070765 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -2.327 tors. eta vs tors. theta energy: -5.316 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: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -418.859680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.859680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.859680 (E_RNA) where: Base-Base interactions energy: -281.936 where: short stacking energy: -126.161 Base-Backbone interact. energy: -0.161 local terms energy: -136.762512 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -386.317701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.317701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.317701 (E_RNA) where: Base-Base interactions energy: -266.625 where: short stacking energy: -114.789 Base-Backbone interact. energy: 0.557 local terms energy: -120.249715 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -28.427 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: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -396.041847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.041847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.041847 (E_RNA) where: Base-Base interactions energy: -271.875 where: short stacking energy: -122.627 Base-Backbone interact. energy: -0.862 local terms energy: -123.305403 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -18.759 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: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -363.661505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.661505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.661505 (E_RNA) where: Base-Base interactions energy: -246.015 where: short stacking energy: -113.910 Base-Backbone interact. energy: -0.413 local terms energy: -117.233253 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -20.757 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: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -327.321436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.321436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.321436 (E_RNA) where: Base-Base interactions energy: -226.943 where: short stacking energy: -106.080 Base-Backbone interact. energy: -0.350 local terms energy: -100.028023 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -22.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -362.416790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.416790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.416790 (E_RNA) where: Base-Base interactions energy: -243.981 where: short stacking energy: -110.239 Base-Backbone interact. energy: -0.002 local terms energy: -118.433271 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -30.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -244.861474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.861474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.861474 (E_RNA) where: Base-Base interactions energy: -150.150 where: short stacking energy: -72.797 Base-Backbone interact. energy: -0.684 local terms energy: -94.027917 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -10.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -200.479709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.479709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.479709 (E_RNA) where: Base-Base interactions energy: -112.556 where: short stacking energy: -69.439 Base-Backbone interact. energy: -0.299 local terms energy: -87.625205 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: -7.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -151.940996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.940996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.940996 (E_RNA) where: Base-Base interactions energy: -75.063 where: short stacking energy: -47.422 Base-Backbone interact. energy: 0.370 local terms energy: -77.248414 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -4.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -127.100158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.100158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.100158 (E_RNA) where: Base-Base interactions energy: -52.422 where: short stacking energy: -50.300 Base-Backbone interact. energy: -0.525 local terms energy: -74.152709 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: -6.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -415.665252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.665252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.665252 (E_RNA) where: Base-Base interactions energy: -285.095 where: short stacking energy: -133.411 Base-Backbone interact. energy: -0.222 local terms energy: -130.347967 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -380.342715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.342715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.342715 (E_RNA) where: Base-Base interactions energy: -259.682 where: short stacking energy: -119.091 Base-Backbone interact. energy: 0.793 local terms energy: -121.453998 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -27.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -398.364890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.364890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.364890 (E_RNA) where: Base-Base interactions energy: -272.317 where: short stacking energy: -121.076 Base-Backbone interact. energy: -0.902 local terms energy: -125.146250 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -34.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -355.955442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.955442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.955442 (E_RNA) where: Base-Base interactions energy: -243.757 where: short stacking energy: -117.817 Base-Backbone interact. energy: -0.205 local terms energy: -111.992974 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -29.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -372.933549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.933549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.933549 (E_RNA) where: Base-Base interactions energy: -256.358 where: short stacking energy: -118.816 Base-Backbone interact. energy: -1.377 local terms energy: -115.198544 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -30.453 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: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -345.127103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.127103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.127103 (E_RNA) where: Base-Base interactions energy: -219.274 where: short stacking energy: -96.817 Base-Backbone interact. energy: -0.164 local terms energy: -125.688820 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -27.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -238.804980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.804980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.804980 (E_RNA) where: Base-Base interactions energy: -149.054 where: short stacking energy: -72.764 Base-Backbone interact. energy: -0.572 local terms energy: -89.179309 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -11.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -221.644395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.644395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.644395 (E_RNA) where: Base-Base interactions energy: -132.859 where: short stacking energy: -76.547 Base-Backbone interact. energy: 0.943 local terms energy: -89.728180 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -14.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -131.052221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.052221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.052221 (E_RNA) where: Base-Base interactions energy: -47.987 where: short stacking energy: -45.304 Base-Backbone interact. energy: -0.193 local terms energy: -82.872040 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -0.104 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: 326 Temperature: 1.350000 Total energy: -141.158012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.158012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.158012 (E_RNA) where: Base-Base interactions energy: -74.976 where: short stacking energy: -57.140 Base-Backbone interact. energy: -0.319 local terms energy: -65.862912 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -10.911 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -3.735 tors. eta vs tors. theta energy: -8.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -419.564593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.564593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.564593 (E_RNA) where: Base-Base interactions energy: -286.208 where: short stacking energy: -135.406 Base-Backbone interact. energy: -0.002 local terms energy: -133.354177 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -39.314 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: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -407.210258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.210258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.210258 (E_RNA) where: Base-Base interactions energy: -281.534 where: short stacking energy: -123.086 Base-Backbone interact. energy: -0.401 local terms energy: -125.275794 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -395.360856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.360856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.360856 (E_RNA) where: Base-Base interactions energy: -271.334 where: short stacking energy: -126.727 Base-Backbone interact. energy: -1.686 local terms energy: -122.341382 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -379.140713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.140713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.140713 (E_RNA) where: Base-Base interactions energy: -256.989 where: short stacking energy: -122.202 Base-Backbone interact. energy: -0.660 local terms energy: -121.491634 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -31.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -357.225985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.225985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.225985 (E_RNA) where: Base-Base interactions energy: -241.213 where: short stacking energy: -115.335 Base-Backbone interact. energy: -0.004 local terms energy: -116.008979 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -30.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -353.337432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.337432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.337432 (E_RNA) where: Base-Base interactions energy: -239.400 where: short stacking energy: -115.409 Base-Backbone interact. energy: 1.271 local terms energy: -115.208410 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -31.307 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: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -228.600072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.600072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.600072 (E_RNA) where: Base-Base interactions energy: -141.582 where: short stacking energy: -62.192 Base-Backbone interact. energy: -0.338 local terms energy: -86.680149 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -10.846 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: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -232.215059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.215059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.215059 (E_RNA) where: Base-Base interactions energy: -134.191 where: short stacking energy: -74.972 Base-Backbone interact. energy: -1.388 local terms energy: -96.636261 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -18.340 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: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -134.112260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.112260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.112260 (E_RNA) where: Base-Base interactions energy: -50.494 where: short stacking energy: -48.877 Base-Backbone interact. energy: -0.142 local terms energy: -83.476016 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -7.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -148.076547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.076547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.076547 (E_RNA) where: Base-Base interactions energy: -64.941 where: short stacking energy: -36.777 Base-Backbone interact. energy: 0.671 local terms energy: -83.806907 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -1.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -416.879811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.879811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.879811 (E_RNA) where: Base-Base interactions energy: -286.235 where: short stacking energy: -134.450 Base-Backbone interact. energy: -0.002 local terms energy: -130.642580 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -394.788871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.788871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.788871 (E_RNA) where: Base-Base interactions energy: -273.355 where: short stacking energy: -118.645 Base-Backbone interact. energy: -2.427 local terms energy: -119.006903 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -22.542 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: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -396.351503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.351503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.351503 (E_RNA) where: Base-Base interactions energy: -275.773 where: short stacking energy: -125.176 Base-Backbone interact. energy: -0.165 local terms energy: -120.413243 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -30.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -384.653574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.653574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.653574 (E_RNA) where: Base-Base interactions energy: -256.482 where: short stacking energy: -120.082 Base-Backbone interact. energy: -1.918 local terms energy: -126.254097 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -33.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -361.874718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.874718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.874718 (E_RNA) where: Base-Base interactions energy: -233.752 where: short stacking energy: -115.223 Base-Backbone interact. energy: -0.940 local terms energy: -127.182757 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -36.684 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: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -340.503214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.503214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.503214 (E_RNA) where: Base-Base interactions energy: -231.366 where: short stacking energy: -106.302 Base-Backbone interact. energy: -0.121 local terms energy: -109.016685 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -12.945 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: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -246.936120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.936120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.936120 (E_RNA) where: Base-Base interactions energy: -159.221 where: short stacking energy: -81.851 Base-Backbone interact. energy: -0.668 local terms energy: -87.047880 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -15.747 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: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -215.586550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.586550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.586550 (E_RNA) where: Base-Base interactions energy: -133.540 where: short stacking energy: -65.622 Base-Backbone interact. energy: -0.177 local terms energy: -81.869439 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -10.898 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: 328 Temperature: 1.300000 Total energy: -163.405199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.405199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.405199 (E_RNA) where: Base-Base interactions energy: -86.720 where: short stacking energy: -50.041 Base-Backbone interact. energy: -0.750 local terms energy: -75.935091 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -125.300595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.300595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.300595 (E_RNA) where: Base-Base interactions energy: -58.487 where: short stacking energy: -50.185 Base-Backbone interact. energy: 3.130 local terms energy: -69.943766 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -9.488 flat angles P-C4'-P energy: -12.772 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: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -422.562927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.562927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.562927 (E_RNA) where: Base-Base interactions energy: -287.211 where: short stacking energy: -142.105 Base-Backbone interact. energy: -0.083 local terms energy: -135.269111 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -21.402 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: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -396.824337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.824337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.824337 (E_RNA) where: Base-Base interactions energy: -285.432 where: short stacking energy: -118.973 Base-Backbone interact. energy: -1.162 local terms energy: -110.229615 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -31.288 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: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -399.254526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.254526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.254526 (E_RNA) where: Base-Base interactions energy: -270.328 where: short stacking energy: -128.040 Base-Backbone interact. energy: -0.439 local terms energy: -128.487976 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -347.741622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.741622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.741622 (E_RNA) where: Base-Base interactions energy: -227.065 where: short stacking energy: -110.109 Base-Backbone interact. energy: -0.048 local terms energy: -120.628428 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -373.151795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.151795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.151795 (E_RNA) where: Base-Base interactions energy: -255.501 where: short stacking energy: -119.692 Base-Backbone interact. energy: -0.359 local terms energy: -117.292249 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -29.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -343.150894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.150894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.150894 (E_RNA) where: Base-Base interactions energy: -225.552 where: short stacking energy: -113.135 Base-Backbone interact. energy: 1.402 local terms energy: -119.000895 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -32.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -260.494927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.494927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.494927 (E_RNA) where: Base-Base interactions energy: -168.641 where: short stacking energy: -84.257 Base-Backbone interact. energy: 0.620 local terms energy: -92.474180 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -18.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -220.167688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.167688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.167688 (E_RNA) where: Base-Base interactions energy: -140.810 where: short stacking energy: -81.189 Base-Backbone interact. energy: -0.653 local terms energy: -78.704345 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -15.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -126.697746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.697746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.697746 (E_RNA) where: Base-Base interactions energy: -58.569 where: short stacking energy: -51.190 Base-Backbone interact. energy: -1.022 local terms energy: -67.106812 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -0.971 tors. eta vs tors. theta energy: -2.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -122.889477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.889477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.889477 (E_RNA) where: Base-Base interactions energy: -57.508 where: short stacking energy: -53.661 Base-Backbone interact. energy: -0.107 local terms energy: -65.274418 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -5.726 tors. eta vs tors. theta energy: -5.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -420.768286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.768286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.768286 (E_RNA) where: Base-Base interactions energy: -288.837 where: short stacking energy: -139.233 Base-Backbone interact. energy: -0.163 local terms energy: -131.767865 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -402.268143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.268143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.268143 (E_RNA) where: Base-Base interactions energy: -273.105 where: short stacking energy: -125.053 Base-Backbone interact. energy: -2.084 local terms energy: -127.079941 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -403.617071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.617071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.617071 (E_RNA) where: Base-Base interactions energy: -285.708 where: short stacking energy: -133.182 Base-Backbone interact. energy: -1.467 local terms energy: -116.441407 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -37.340 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: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -351.219759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.219759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.219759 (E_RNA) where: Base-Base interactions energy: -239.821 where: short stacking energy: -112.590 Base-Backbone interact. energy: -0.406 local terms energy: -110.992176 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -28.145 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: 330 Temperature: 1.100000 Total energy: -372.819045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.819045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.819045 (E_RNA) where: Base-Base interactions energy: -255.764 where: short stacking energy: -117.150 Base-Backbone interact. energy: -0.936 local terms energy: -116.119269 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -30.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -339.794158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.794158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.794158 (E_RNA) where: Base-Base interactions energy: -233.071 where: short stacking energy: -113.367 Base-Backbone interact. energy: -0.003 local terms energy: -106.719735 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -28.256 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: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -239.136392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.136392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.136392 (E_RNA) where: Base-Base interactions energy: -144.124 where: short stacking energy: -83.139 Base-Backbone interact. energy: -0.689 local terms energy: -94.323103 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -15.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -221.095318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.095318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.095318 (E_RNA) where: Base-Base interactions energy: -124.317 where: short stacking energy: -75.222 Base-Backbone interact. energy: -0.070 local terms energy: -96.708752 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -16.344 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: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -124.829923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.829923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.829923 (E_RNA) where: Base-Base interactions energy: -41.641 where: short stacking energy: -41.641 Base-Backbone interact. energy: -0.168 local terms energy: -83.021589 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -2.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -129.614280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.614280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.614280 (E_RNA) where: Base-Base interactions energy: -53.988 where: short stacking energy: -43.434 Base-Backbone interact. energy: 1.797 local terms energy: -77.423542 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -3.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -411.435874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.435874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.435874 (E_RNA) where: Base-Base interactions energy: -286.124 where: short stacking energy: -135.311 Base-Backbone interact. energy: -0.977 local terms energy: -124.334505 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -412.114122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.114122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.114122 (E_RNA) where: Base-Base interactions energy: -285.802 where: short stacking energy: -129.579 Base-Backbone interact. energy: -1.075 local terms energy: -125.237305 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -404.284085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.284085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.284085 (E_RNA) where: Base-Base interactions energy: -271.840 where: short stacking energy: -123.138 Base-Backbone interact. energy: -0.732 local terms energy: -131.712058 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -37.318 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: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -381.512193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.512193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.512193 (E_RNA) where: Base-Base interactions energy: -262.498 where: short stacking energy: -110.433 Base-Backbone interact. energy: -0.354 local terms energy: -118.660718 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -31.994 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: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -336.148740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.148740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.148740 (E_RNA) where: Base-Base interactions energy: -228.491 where: short stacking energy: -104.458 Base-Backbone interact. energy: -0.089 local terms energy: -107.568340 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -25.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -345.997322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.997322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.997322 (E_RNA) where: Base-Base interactions energy: -227.449 where: short stacking energy: -111.214 Base-Backbone interact. energy: -0.394 local terms energy: -118.153668 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -31.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -270.871102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.871102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.871102 (E_RNA) where: Base-Base interactions energy: -165.335 where: short stacking energy: -102.671 Base-Backbone interact. energy: -0.296 local terms energy: -105.239967 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -27.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -215.348862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.348862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.348862 (E_RNA) where: Base-Base interactions energy: -131.131 where: short stacking energy: -71.312 Base-Backbone interact. energy: 0.318 local terms energy: -84.535271 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -15.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -129.935249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.935249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.935249 (E_RNA) where: Base-Base interactions energy: -52.264 where: short stacking energy: -51.617 Base-Backbone interact. energy: -0.714 local terms energy: -76.957406 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -1.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -122.229817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.229817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.229817 (E_RNA) where: Base-Base interactions energy: -53.584 where: short stacking energy: -53.584 Base-Backbone interact. energy: 2.276 local terms energy: -70.921796 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -6.440 tors. eta vs tors. theta energy: -11.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -424.496328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.496328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.496328 (E_RNA) where: Base-Base interactions energy: -293.718 where: short stacking energy: -126.118 Base-Backbone interact. energy: -0.033 local terms energy: -130.745484 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -17.938 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: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -409.989031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.989031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.989031 (E_RNA) where: Base-Base interactions energy: -282.999 where: short stacking energy: -129.366 Base-Backbone interact. energy: -0.331 local terms energy: -126.659891 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -394.894049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.894049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.894049 (E_RNA) where: Base-Base interactions energy: -268.295 where: short stacking energy: -121.190 Base-Backbone interact. energy: -0.593 local terms energy: -126.006240 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -376.380636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.380636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.380636 (E_RNA) where: Base-Base interactions energy: -256.497 where: short stacking energy: -112.170 Base-Backbone interact. energy: -0.622 local terms energy: -119.261771 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -30.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -347.053812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.053812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.053812 (E_RNA) where: Base-Base interactions energy: -231.434 where: short stacking energy: -111.849 Base-Backbone interact. energy: -0.245 local terms energy: -115.374816 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -340.971438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.971438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.971438 (E_RNA) where: Base-Base interactions energy: -228.645 where: short stacking energy: -101.625 Base-Backbone interact. energy: -0.153 local terms energy: -112.173550 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -25.699 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: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -221.405371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.405371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.405371 (E_RNA) where: Base-Base interactions energy: -132.447 where: short stacking energy: -61.685 Base-Backbone interact. energy: 0.078 local terms energy: -89.035967 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -12.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -244.961665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.961665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.961665 (E_RNA) where: Base-Base interactions energy: -147.532 where: short stacking energy: -73.636 Base-Backbone interact. energy: 2.223 local terms energy: -99.652538 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -15.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -136.500750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.500750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.500750 (E_RNA) where: Base-Base interactions energy: -56.692 where: short stacking energy: -56.692 Base-Backbone interact. energy: -0.324 local terms energy: -79.484354 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -10.165 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: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -132.359747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.359747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.359747 (E_RNA) where: Base-Base interactions energy: -73.755 where: short stacking energy: -51.556 Base-Backbone interact. energy: -0.416 local terms energy: -58.188365 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -7.500 tors. eta vs tors. theta energy: -1.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -418.776122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.776122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.776122 (E_RNA) where: Base-Base interactions energy: -291.879 where: short stacking energy: -135.023 Base-Backbone interact. energy: -0.327 local terms energy: -126.570082 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -408.373768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.373768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.373768 (E_RNA) where: Base-Base interactions energy: -275.519 where: short stacking energy: -120.095 Base-Backbone interact. energy: -0.811 local terms energy: -132.043703 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -397.592710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.592710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.592710 (E_RNA) where: Base-Base interactions energy: -272.673 where: short stacking energy: -134.637 Base-Backbone interact. energy: -0.063 local terms energy: -124.856498 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -38.321 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: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -385.564381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.564381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.564381 (E_RNA) where: Base-Base interactions energy: -261.906 where: short stacking energy: -120.580 Base-Backbone interact. energy: -0.115 local terms energy: -123.543523 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -348.143455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.143455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.143455 (E_RNA) where: Base-Base interactions energy: -230.139 where: short stacking energy: -117.849 Base-Backbone interact. energy: -0.404 local terms energy: -117.599852 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -329.629802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.629802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.629802 (E_RNA) where: Base-Base interactions energy: -218.829 where: short stacking energy: -97.560 Base-Backbone interact. energy: 1.369 local terms energy: -112.169631 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -32.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -246.716267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.716267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.716267 (E_RNA) where: Base-Base interactions energy: -157.409 where: short stacking energy: -63.897 Base-Backbone interact. energy: -0.159 local terms energy: -89.148922 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -8.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -240.722108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.722108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.722108 (E_RNA) where: Base-Base interactions energy: -144.132 where: short stacking energy: -83.773 Base-Backbone interact. energy: 1.063 local terms energy: -97.653116 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -19.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -135.832228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.832228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.832228 (E_RNA) where: Base-Base interactions energy: -53.838 where: short stacking energy: -46.773 Base-Backbone interact. energy: -0.318 local terms energy: -81.676783 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -11.743 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: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -134.470430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.470430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.470430 (E_RNA) where: Base-Base interactions energy: -61.851 where: short stacking energy: -51.124 Base-Backbone interact. energy: -0.174 local terms energy: -72.445471 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: 0.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -411.747753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.747753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.747753 (E_RNA) where: Base-Base interactions energy: -286.082 where: short stacking energy: -130.344 Base-Backbone interact. energy: -1.249 local terms energy: -124.416966 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -34.058 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: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -417.792014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.792014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.792014 (E_RNA) where: Base-Base interactions energy: -290.092 where: short stacking energy: -139.353 Base-Backbone interact. energy: -0.239 local terms energy: -127.461166 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -15.853 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: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -393.383073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.383073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.383073 (E_RNA) where: Base-Base interactions energy: -268.199 where: short stacking energy: -122.552 Base-Backbone interact. energy: -1.061 local terms energy: -124.122706 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -12.609 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: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -387.489124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.489124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.489124 (E_RNA) where: Base-Base interactions energy: -257.804 where: short stacking energy: -126.461 Base-Backbone interact. energy: -1.392 local terms energy: -128.293557 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -39.574 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: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -343.539266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.539266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.539266 (E_RNA) where: Base-Base interactions energy: -235.843 where: short stacking energy: -117.539 Base-Backbone interact. energy: -0.560 local terms energy: -107.136487 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -33.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -338.416432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.416432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.416432 (E_RNA) where: Base-Base interactions energy: -229.923 where: short stacking energy: -105.617 Base-Backbone interact. energy: -0.050 local terms energy: -108.443204 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -31.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -253.738712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.738712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.738712 (E_RNA) where: Base-Base interactions energy: -156.241 where: short stacking energy: -81.062 Base-Backbone interact. energy: 0.189 local terms energy: -97.687065 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -8.759 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: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -224.025834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.025834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.025834 (E_RNA) where: Base-Base interactions energy: -143.784 where: short stacking energy: -66.515 Base-Backbone interact. energy: -0.149 local terms energy: -80.092726 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -3.558 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: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -137.865455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.865455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.865455 (E_RNA) where: Base-Base interactions energy: -52.763 where: short stacking energy: -47.614 Base-Backbone interact. energy: -0.128 local terms energy: -84.974436 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -14.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -130.993057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.993057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.993057 (E_RNA) where: Base-Base interactions energy: -62.100 where: short stacking energy: -45.676 Base-Backbone interact. energy: 2.208 local terms energy: -71.101153 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -6.733 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: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -410.377353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.377353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.377353 (E_RNA) where: Base-Base interactions energy: -285.915 where: short stacking energy: -123.878 Base-Backbone interact. energy: -0.851 local terms energy: -123.611824 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -32.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -401.925424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.925424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.925424 (E_RNA) where: Base-Base interactions energy: -270.747 where: short stacking energy: -126.948 Base-Backbone interact. energy: -0.470 local terms energy: -130.708599 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -20.657 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: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -406.634581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.634581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.634581 (E_RNA) where: Base-Base interactions energy: -271.545 where: short stacking energy: -124.945 Base-Backbone interact. energy: -1.562 local terms energy: -133.527280 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -384.694654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.694654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.694654 (E_RNA) where: Base-Base interactions energy: -258.502 where: short stacking energy: -112.992 Base-Backbone interact. energy: -0.645 local terms energy: -125.547816 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -32.551 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: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -328.069264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.069264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.069264 (E_RNA) where: Base-Base interactions energy: -217.313 where: short stacking energy: -104.485 Base-Backbone interact. energy: -0.105 local terms energy: -110.650889 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -29.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -274.170520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.170520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.170520 (E_RNA) where: Base-Base interactions energy: -167.093 where: short stacking energy: -87.416 Base-Backbone interact. energy: -0.576 local terms energy: -106.500962 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -22.493 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: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -337.070240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.070240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.070240 (E_RNA) where: Base-Base interactions energy: -216.817 where: short stacking energy: -103.561 Base-Backbone interact. energy: -1.541 local terms energy: -118.712002 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -17.442 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: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -146.749442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.749442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.749442 (E_RNA) where: Base-Base interactions energy: -60.625 where: short stacking energy: -60.625 Base-Backbone interact. energy: 1.095 local terms energy: -87.219849 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -11.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -231.874663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.874663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.874663 (E_RNA) where: Base-Base interactions energy: -136.015 where: short stacking energy: -74.912 Base-Backbone interact. energy: -0.058 local terms energy: -95.802374 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -11.491 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: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -121.910558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.910558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.910558 (E_RNA) where: Base-Base interactions energy: -58.273 where: short stacking energy: -50.429 Base-Backbone interact. energy: 0.420 local terms energy: -64.057612 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -11.605 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: 2.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -413.989854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.989854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.989854 (E_RNA) where: Base-Base interactions energy: -289.134 where: short stacking energy: -129.885 Base-Backbone interact. energy: 0.032 local terms energy: -124.888253 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -412.278518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.278518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.278518 (E_RNA) where: Base-Base interactions energy: -282.095 where: short stacking energy: -124.608 Base-Backbone interact. energy: -0.150 local terms energy: -130.034067 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -19.339 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: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -405.067154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.067154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.067154 (E_RNA) where: Base-Base interactions energy: -278.949 where: short stacking energy: -130.077 Base-Backbone interact. energy: -0.481 local terms energy: -125.636580 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -387.396474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.396474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.396474 (E_RNA) where: Base-Base interactions energy: -269.955 where: short stacking energy: -114.302 Base-Backbone interact. energy: -0.167 local terms energy: -117.274492 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -340.094774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.094774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.094774 (E_RNA) where: Base-Base interactions energy: -229.822 where: short stacking energy: -108.655 Base-Backbone interact. energy: -0.102 local terms energy: -110.170842 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -12.584 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: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -283.719466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.719466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.719466 (E_RNA) where: Base-Base interactions energy: -177.518 where: short stacking energy: -97.309 Base-Backbone interact. energy: 0.373 local terms energy: -106.574035 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -21.057 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: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -327.732881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.732881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.732881 (E_RNA) where: Base-Base interactions energy: -220.194 where: short stacking energy: -95.950 Base-Backbone interact. energy: -0.176 local terms energy: -107.363343 where: bonds (distance) C4'-P energy: -12.002 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -146.084178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.084178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.084178 (E_RNA) where: Base-Base interactions energy: -69.102 where: short stacking energy: -59.542 Base-Backbone interact. energy: 3.353 local terms energy: -80.335010 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -5.469 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: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -218.173719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.173719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.173719 (E_RNA) where: Base-Base interactions energy: -132.668 where: short stacking energy: -76.270 Base-Backbone interact. energy: -0.292 local terms energy: -85.214058 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -112.862348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.862348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.862348 (E_RNA) where: Base-Base interactions energy: -37.247 where: short stacking energy: -36.470 Base-Backbone interact. energy: -3.362 local terms energy: -72.253229 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -12.183 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -2.750 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: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -417.550827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.550827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.550827 (E_RNA) where: Base-Base interactions energy: -283.267 where: short stacking energy: -130.505 Base-Backbone interact. energy: -2.257 local terms energy: -132.026896 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -35.517 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: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -403.997997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.997997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.997997 (E_RNA) where: Base-Base interactions energy: -272.039 where: short stacking energy: -136.834 Base-Backbone interact. energy: -0.649 local terms energy: -131.310043 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -402.216011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.216011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.216011 (E_RNA) where: Base-Base interactions energy: -272.528 where: short stacking energy: -132.464 Base-Backbone interact. energy: -0.007 local terms energy: -129.681360 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -399.130947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.130947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.130947 (E_RNA) where: Base-Base interactions energy: -275.937 where: short stacking energy: -125.528 Base-Backbone interact. energy: -1.872 local terms energy: -121.321697 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -337.073427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.073427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.073427 (E_RNA) where: Base-Base interactions energy: -231.012 where: short stacking energy: -106.773 Base-Backbone interact. energy: -0.811 local terms energy: -105.251049 where: bonds (distance) C4'-P energy: -12.345 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -18.243 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: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -318.421066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.421066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.421066 (E_RNA) where: Base-Base interactions energy: -213.594 where: short stacking energy: -107.635 Base-Backbone interact. energy: -0.680 local terms energy: -104.146781 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -14.709 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: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -258.207180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.207180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.207180 (E_RNA) where: Base-Base interactions energy: -166.270 where: short stacking energy: -90.865 Base-Backbone interact. energy: -0.028 local terms energy: -91.909056 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -20.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -227.786178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.786178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.786178 (E_RNA) where: Base-Base interactions energy: -126.933 where: short stacking energy: -81.294 Base-Backbone interact. energy: 0.088 local terms energy: -100.941069 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -17.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -144.956183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.956183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.956183 (E_RNA) where: Base-Base interactions energy: -70.329 where: short stacking energy: -53.140 Base-Backbone interact. energy: -0.607 local terms energy: -74.020844 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -3.098 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: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -118.452845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.452845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.452845 (E_RNA) where: Base-Base interactions energy: -38.926 where: short stacking energy: -36.673 Base-Backbone interact. energy: -0.366 local terms energy: -79.160552 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -2.889 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: 338 Temperature: 0.900000 Total energy: -416.781971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.781971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.781971 (E_RNA) where: Base-Base interactions energy: -285.452 where: short stacking energy: -120.494 Base-Backbone interact. energy: -0.985 local terms energy: -130.344971 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -404.968699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.968699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.968699 (E_RNA) where: Base-Base interactions energy: -271.828 where: short stacking energy: -122.088 Base-Backbone interact. energy: -0.044 local terms energy: -133.097261 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -34.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -395.562952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.562952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.562952 (E_RNA) where: Base-Base interactions energy: -279.656 where: short stacking energy: -127.928 Base-Backbone interact. energy: -0.815 local terms energy: -115.092192 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -36.861 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: 338 Temperature: 1.050000 Total energy: -373.264682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.264682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.264682 (E_RNA) where: Base-Base interactions energy: -248.904 where: short stacking energy: -115.089 Base-Backbone interact. energy: -2.186 local terms energy: -122.174635 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -323.567427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.567427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.567427 (E_RNA) where: Base-Base interactions energy: -209.488 where: short stacking energy: -101.566 Base-Backbone interact. energy: -0.705 local terms energy: -113.373845 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -22.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -295.204016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.204016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.204016 (E_RNA) where: Base-Base interactions energy: -193.889 where: short stacking energy: -99.470 Base-Backbone interact. energy: 1.424 local terms energy: -102.739700 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -18.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -239.628488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.628488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.628488 (E_RNA) where: Base-Base interactions energy: -156.548 where: short stacking energy: -61.224 Base-Backbone interact. energy: -0.772 local terms energy: -82.308743 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -11.868 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: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -252.310870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.310870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.310870 (E_RNA) where: Base-Base interactions energy: -161.612 where: short stacking energy: -86.566 Base-Backbone interact. energy: -0.910 local terms energy: -89.789317 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -17.504 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: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -127.101738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.101738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.101738 (E_RNA) where: Base-Base interactions energy: -58.766 where: short stacking energy: -46.469 Base-Backbone interact. energy: 0.375 local terms energy: -68.710877 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -11.262 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -7.677 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: 338 Temperature: 1.350000 Total energy: -144.772032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.772032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.772032 (E_RNA) where: Base-Base interactions energy: -70.301 where: short stacking energy: -53.364 Base-Backbone interact. energy: 0.096 local terms energy: -74.566411 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -7.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -400.846777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.846777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.846777 (E_RNA) where: Base-Base interactions energy: -275.377 where: short stacking energy: -127.977 Base-Backbone interact. energy: -0.894 local terms energy: -124.574985 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -33.881 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: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -411.916607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.916607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.916607 (E_RNA) where: Base-Base interactions energy: -279.554 where: short stacking energy: -134.711 Base-Backbone interact. energy: -1.112 local terms energy: -131.251566 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -39.146 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: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -390.010698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.010698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.010698 (E_RNA) where: Base-Base interactions energy: -269.299 where: short stacking energy: -122.725 Base-Backbone interact. energy: -0.621 local terms energy: -120.089908 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -35.711 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: 339 Temperature: 1.050000 Total energy: -392.386208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.386208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.386208 (E_RNA) where: Base-Base interactions energy: -265.088 where: short stacking energy: -126.711 Base-Backbone interact. energy: -2.114 local terms energy: -125.183950 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -19.518 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: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -330.650586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.650586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.650586 (E_RNA) where: Base-Base interactions energy: -222.472 where: short stacking energy: -98.377 Base-Backbone interact. energy: -0.813 local terms energy: -107.365582 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -24.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -326.142935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.142935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.142935 (E_RNA) where: Base-Base interactions energy: -211.136 where: short stacking energy: -110.292 Base-Backbone interact. energy: -0.680 local terms energy: -114.326750 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -30.941 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: 339 Temperature: 1.200000 Total energy: -247.657704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.657704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.657704 (E_RNA) where: Base-Base interactions energy: -156.740 where: short stacking energy: -76.590 Base-Backbone interact. energy: -0.605 local terms energy: -90.312941 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -11.164 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: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -220.933406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.933406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.933406 (E_RNA) where: Base-Base interactions energy: -142.317 where: short stacking energy: -59.436 Base-Backbone interact. energy: 0.047 local terms energy: -78.663659 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -15.086 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: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -148.708501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.708501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.708501 (E_RNA) where: Base-Base interactions energy: -66.535 where: short stacking energy: -64.787 Base-Backbone interact. energy: -0.596 local terms energy: -81.578062 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -14.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -122.657755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.657755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.657755 (E_RNA) where: Base-Base interactions energy: -48.107 where: short stacking energy: -43.361 Base-Backbone interact. energy: 1.051 local terms energy: -75.602026 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -2.693 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: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -412.280941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.280941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.280941 (E_RNA) where: Base-Base interactions energy: -282.255 where: short stacking energy: -139.042 Base-Backbone interact. energy: -0.063 local terms energy: -129.963235 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -36.444 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: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -395.714700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.714700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.714700 (E_RNA) where: Base-Base interactions energy: -265.103 where: short stacking energy: -117.891 Base-Backbone interact. energy: -0.203 local terms energy: -130.408829 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -394.008228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.008228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.008228 (E_RNA) where: Base-Base interactions energy: -268.511 where: short stacking energy: -123.392 Base-Backbone interact. energy: 0.063 local terms energy: -125.559974 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -31.799 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: 340 Temperature: 1.050000 Total energy: -405.105317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.105317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.105317 (E_RNA) where: Base-Base interactions energy: -276.464 where: short stacking energy: -132.290 Base-Backbone interact. energy: -0.580 local terms energy: -128.061649 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -20.553 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: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -318.949005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.949005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.949005 (E_RNA) where: Base-Base interactions energy: -212.306 where: short stacking energy: -108.606 Base-Backbone interact. energy: -0.632 local terms energy: -106.011042 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -27.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -334.835303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.835303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.835303 (E_RNA) where: Base-Base interactions energy: -225.844 where: short stacking energy: -108.870 Base-Backbone interact. energy: -0.711 local terms energy: -108.280119 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -33.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -242.290769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.290769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.290769 (E_RNA) where: Base-Base interactions energy: -154.461 where: short stacking energy: -79.154 Base-Backbone interact. energy: -1.502 local terms energy: -86.327852 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -14.628 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: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -230.758426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.758426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.758426 (E_RNA) where: Base-Base interactions energy: -152.418 where: short stacking energy: -79.815 Base-Backbone interact. energy: -0.136 local terms energy: -78.204927 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -16.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -116.935926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.935926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.935926 (E_RNA) where: Base-Base interactions energy: -47.001 where: short stacking energy: -45.497 Base-Backbone interact. energy: 1.681 local terms energy: -71.616529 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: 1.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -138.268319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.268319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.268319 (E_RNA) where: Base-Base interactions energy: -68.466 where: short stacking energy: -53.593 Base-Backbone interact. energy: -1.162 local terms energy: -68.639397 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -6.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -411.682456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.682456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.682456 (E_RNA) where: Base-Base interactions energy: -282.667 where: short stacking energy: -127.346 Base-Backbone interact. energy: -0.057 local terms energy: -128.958335 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -404.927992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.927992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.927992 (E_RNA) where: Base-Base interactions energy: -277.106 where: short stacking energy: -128.872 Base-Backbone interact. energy: -0.004 local terms energy: -127.818409 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -397.078432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.078432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.078432 (E_RNA) where: Base-Base interactions energy: -272.761 where: short stacking energy: -116.344 Base-Backbone interact. energy: -0.048 local terms energy: -124.268990 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -389.278127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.278127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.278127 (E_RNA) where: Base-Base interactions energy: -270.882 where: short stacking energy: -115.943 Base-Backbone interact. energy: -0.104 local terms energy: -118.292139 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -32.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -328.918508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.918508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.918508 (E_RNA) where: Base-Base interactions energy: -223.901 where: short stacking energy: -103.280 Base-Backbone interact. energy: -0.247 local terms energy: -104.770671 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -22.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -367.139856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.139856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.139856 (E_RNA) where: Base-Base interactions energy: -245.926 where: short stacking energy: -121.205 Base-Backbone interact. energy: -0.214 local terms energy: -121.000474 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -34.304 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: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -254.577871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.577871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.577871 (E_RNA) where: Base-Base interactions energy: -163.003 where: short stacking energy: -78.682 Base-Backbone interact. energy: -0.836 local terms energy: -90.738763 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -18.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -232.336970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.336970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.336970 (E_RNA) where: Base-Base interactions energy: -124.748 where: short stacking energy: -72.636 Base-Backbone interact. energy: -0.116 local terms energy: -107.473032 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -19.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -122.011291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.011291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.011291 (E_RNA) where: Base-Base interactions energy: -58.676 where: short stacking energy: -49.896 Base-Backbone interact. energy: -0.282 local terms energy: -63.052891 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -6.042 tors. eta vs tors. theta energy: 2.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -133.219037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.219037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.219037 (E_RNA) where: Base-Base interactions energy: -67.677 where: short stacking energy: -66.652 Base-Backbone interact. energy: 0.747 local terms energy: -66.288519 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -8.718 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -7.571 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: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -413.800532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.800532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.800532 (E_RNA) where: Base-Base interactions energy: -284.165 where: short stacking energy: -123.744 Base-Backbone interact. energy: -2.159 local terms energy: -127.476509 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -20.549 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: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -406.854784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.854784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.854784 (E_RNA) where: Base-Base interactions energy: -282.884 where: short stacking energy: -129.041 Base-Backbone interact. energy: -0.392 local terms energy: -123.578662 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -33.804 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: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -393.209861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.209861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.209861 (E_RNA) where: Base-Base interactions energy: -262.802 where: short stacking energy: -137.054 Base-Backbone interact. energy: -0.873 local terms energy: -129.535300 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -22.574 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: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -388.493473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.493473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.493473 (E_RNA) where: Base-Base interactions energy: -262.518 where: short stacking energy: -130.083 Base-Backbone interact. energy: -0.050 local terms energy: -125.925817 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -342.903932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.903932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.903932 (E_RNA) where: Base-Base interactions energy: -239.224 where: short stacking energy: -112.477 Base-Backbone interact. energy: -0.732 local terms energy: -102.948217 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -25.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -331.617962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.617962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.617962 (E_RNA) where: Base-Base interactions energy: -232.300 where: short stacking energy: -94.560 Base-Backbone interact. energy: 6.291 local terms energy: -105.609542 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -23.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -248.083517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.083517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.083517 (E_RNA) where: Base-Base interactions energy: -155.991 where: short stacking energy: -73.600 Base-Backbone interact. energy: -1.078 local terms energy: -91.015003 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -16.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -208.910390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.910390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.910390 (E_RNA) where: Base-Base interactions energy: -122.165 where: short stacking energy: -62.824 Base-Backbone interact. energy: 1.493 local terms energy: -88.238696 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -3.630 tors. eta vs tors. theta energy: -14.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -124.018157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.018157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.018157 (E_RNA) where: Base-Base interactions energy: -57.601 where: short stacking energy: -41.833 Base-Backbone interact. energy: -0.182 local terms energy: -66.234462 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: 3.909 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: 342 Temperature: 1.350000 Total energy: -114.339058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.339058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.339058 (E_RNA) where: Base-Base interactions energy: -35.618 where: short stacking energy: -35.402 Base-Backbone interact. energy: -0.512 local terms energy: -78.209558 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: 5.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -403.195680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.195680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.195680 (E_RNA) where: Base-Base interactions energy: -273.132 where: short stacking energy: -130.266 Base-Backbone interact. energy: -1.509 local terms energy: -128.554713 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -37.718 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: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -406.858091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.858091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.858091 (E_RNA) where: Base-Base interactions energy: -279.529 where: short stacking energy: -135.341 Base-Backbone interact. energy: -0.341 local terms energy: -126.987752 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -390.422214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.422214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.422214 (E_RNA) where: Base-Base interactions energy: -266.650 where: short stacking energy: -114.004 Base-Backbone interact. energy: -0.862 local terms energy: -122.909762 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -395.066950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.066950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.066950 (E_RNA) where: Base-Base interactions energy: -276.150 where: short stacking energy: -120.187 Base-Backbone interact. energy: 0.105 local terms energy: -119.021463 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -34.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -341.359262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.359262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.359262 (E_RNA) where: Base-Base interactions energy: -232.508 where: short stacking energy: -110.630 Base-Backbone interact. energy: -0.926 local terms energy: -107.925538 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -24.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -343.447228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.447228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.447228 (E_RNA) where: Base-Base interactions energy: -228.388 where: short stacking energy: -104.938 Base-Backbone interact. energy: -0.348 local terms energy: -114.710957 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -249.071698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.071698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.071698 (E_RNA) where: Base-Base interactions energy: -153.180 where: short stacking energy: -77.898 Base-Backbone interact. energy: 1.008 local terms energy: -96.900016 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -17.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -218.683522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.683522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.683522 (E_RNA) where: Base-Base interactions energy: -121.487 where: short stacking energy: -60.036 Base-Backbone interact. energy: -1.449 local terms energy: -95.747834 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -10.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -121.942578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.942578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.942578 (E_RNA) where: Base-Base interactions energy: -47.662 where: short stacking energy: -38.037 Base-Backbone interact. energy: -0.145 local terms energy: -74.135794 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: 1.280 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: 343 Temperature: 1.350000 Total energy: -125.831658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.831658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.831658 (E_RNA) where: Base-Base interactions energy: -64.494 where: short stacking energy: -38.709 Base-Backbone interact. energy: -0.620 local terms energy: -60.717258 where: bonds (distance) C4'-P energy: -9.450 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -410.780835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.780835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.780835 (E_RNA) where: Base-Base interactions energy: -277.573 where: short stacking energy: -135.798 Base-Backbone interact. energy: -0.809 local terms energy: -132.398771 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -38.980 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: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -389.232145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.232145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.232145 (E_RNA) where: Base-Base interactions energy: -273.296 where: short stacking energy: -116.769 Base-Backbone interact. energy: -0.302 local terms energy: -115.634652 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -31.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -403.864926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.864926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.864926 (E_RNA) where: Base-Base interactions energy: -283.963 where: short stacking energy: -130.185 Base-Backbone interact. energy: -0.036 local terms energy: -119.865234 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -31.942 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: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -391.120360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.120360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.120360 (E_RNA) where: Base-Base interactions energy: -263.748 where: short stacking energy: -121.885 Base-Backbone interact. energy: -0.108 local terms energy: -127.263934 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -31.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -345.123764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.123764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.123764 (E_RNA) where: Base-Base interactions energy: -230.214 where: short stacking energy: -107.204 Base-Backbone interact. energy: -0.818 local terms energy: -114.090941 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -17.860 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: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -325.977595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.977595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.977595 (E_RNA) where: Base-Base interactions energy: -223.027 where: short stacking energy: -99.006 Base-Backbone interact. energy: -0.730 local terms energy: -102.220556 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -24.426 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: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -240.985481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.985481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.985481 (E_RNA) where: Base-Base interactions energy: -149.800 where: short stacking energy: -82.707 Base-Backbone interact. energy: -0.319 local terms energy: -90.866426 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -15.347 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: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -237.381051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.381051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.381051 (E_RNA) where: Base-Base interactions energy: -140.388 where: short stacking energy: -84.590 Base-Backbone interact. energy: -0.172 local terms energy: -96.820993 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -123.456481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.456481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.456481 (E_RNA) where: Base-Base interactions energy: -40.282 where: short stacking energy: -40.282 Base-Backbone interact. energy: 1.092 local terms energy: -84.266306 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -6.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -115.688108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.688108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.688108 (E_RNA) where: Base-Base interactions energy: -41.786 where: short stacking energy: -40.128 Base-Backbone interact. energy: -1.971 local terms energy: -71.930775 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -1.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -399.320888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.320888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.320888 (E_RNA) where: Base-Base interactions energy: -271.560 where: short stacking energy: -111.535 Base-Backbone interact. energy: -0.187 local terms energy: -127.573545 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -32.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -411.209097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.209097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.209097 (E_RNA) where: Base-Base interactions energy: -280.664 where: short stacking energy: -135.509 Base-Backbone interact. energy: -2.003 local terms energy: -128.542238 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -386.869194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.869194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.869194 (E_RNA) where: Base-Base interactions energy: -258.271 where: short stacking energy: -120.663 Base-Backbone interact. energy: -0.483 local terms energy: -128.115046 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -35.358 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: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -358.707743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.707743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.707743 (E_RNA) where: Base-Base interactions energy: -239.869 where: short stacking energy: -114.690 Base-Backbone interact. energy: -0.221 local terms energy: -118.617234 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -28.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -377.407760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.407760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.407760 (E_RNA) where: Base-Base interactions energy: -261.473 where: short stacking energy: -116.646 Base-Backbone interact. energy: -0.659 local terms energy: -115.275934 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -324.992396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.992396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.992396 (E_RNA) where: Base-Base interactions energy: -216.848 where: short stacking energy: -111.445 Base-Backbone interact. energy: -0.553 local terms energy: -107.590783 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -14.826 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: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -215.886058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.886058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.886058 (E_RNA) where: Base-Base interactions energy: -141.695 where: short stacking energy: -81.195 Base-Backbone interact. energy: -0.282 local terms energy: -73.908805 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -7.499 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: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -244.771747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.771747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.771747 (E_RNA) where: Base-Base interactions energy: -157.339 where: short stacking energy: -76.690 Base-Backbone interact. energy: -0.972 local terms energy: -86.460684 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -18.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -137.083560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.083560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.083560 (E_RNA) where: Base-Base interactions energy: -60.286 where: short stacking energy: -45.349 Base-Backbone interact. energy: -0.421 local terms energy: -76.376554 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -5.729 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: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -125.647959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.647959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.647959 (E_RNA) where: Base-Base interactions energy: -48.670 where: short stacking energy: -45.425 Base-Backbone interact. energy: -1.429 local terms energy: -75.548943 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: 2.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -418.447781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.447781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.447781 (E_RNA) where: Base-Base interactions energy: -286.027 where: short stacking energy: -135.377 Base-Backbone interact. energy: -1.295 local terms energy: -131.126254 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -372.790415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.790415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.790415 (E_RNA) where: Base-Base interactions energy: -246.775 where: short stacking energy: -112.373 Base-Backbone interact. energy: -0.339 local terms energy: -125.676452 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -19.063 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: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -399.873197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.873197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.873197 (E_RNA) where: Base-Base interactions energy: -273.558 where: short stacking energy: -135.593 Base-Backbone interact. energy: -0.056 local terms energy: -126.258365 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -37.970 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: 346 Temperature: 1.050000 Total energy: -360.929318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.929318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.929318 (E_RNA) where: Base-Base interactions energy: -235.444 where: short stacking energy: -108.567 Base-Backbone interact. energy: -0.038 local terms energy: -125.447880 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -30.699 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: 346 Temperature: 1.100000 Total energy: -374.395820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.395820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.395820 (E_RNA) where: Base-Base interactions energy: -261.599 where: short stacking energy: -114.099 Base-Backbone interact. energy: -0.443 local terms energy: -112.353944 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -26.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -323.372759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.372759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.372759 (E_RNA) where: Base-Base interactions energy: -213.891 where: short stacking energy: -111.282 Base-Backbone interact. energy: -0.693 local terms energy: -108.789357 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -33.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -228.835718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.835718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.835718 (E_RNA) where: Base-Base interactions energy: -136.741 where: short stacking energy: -68.748 Base-Backbone interact. energy: 1.107 local terms energy: -93.202308 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -10.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -215.818616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.818616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.818616 (E_RNA) where: Base-Base interactions energy: -132.808 where: short stacking energy: -75.431 Base-Backbone interact. energy: -0.910 local terms energy: -82.100571 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: -12.970 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: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -155.154432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.154432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.154432 (E_RNA) where: Base-Base interactions energy: -66.754 where: short stacking energy: -45.548 Base-Backbone interact. energy: -0.898 local terms energy: -87.502070 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -6.398 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: 346 Temperature: 1.350000 Total energy: -130.970478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.970478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.970478 (E_RNA) where: Base-Base interactions energy: -52.467 where: short stacking energy: -36.661 Base-Backbone interact. energy: -0.491 local terms energy: -78.012884 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: 3.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -417.783584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.783584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.783584 (E_RNA) where: Base-Base interactions energy: -282.303 where: short stacking energy: -129.955 Base-Backbone interact. energy: -1.985 local terms energy: -133.496297 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -35.386 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: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -386.168215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.168215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.168215 (E_RNA) where: Base-Base interactions energy: -268.839 where: short stacking energy: -114.550 Base-Backbone interact. energy: -0.704 local terms energy: -116.625808 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -30.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -385.694518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.694518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.694518 (E_RNA) where: Base-Base interactions energy: -263.303 where: short stacking energy: -121.937 Base-Backbone interact. energy: -0.656 local terms energy: -121.734934 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -34.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -385.903396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.903396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.903396 (E_RNA) where: Base-Base interactions energy: -277.001 where: short stacking energy: -110.283 Base-Backbone interact. energy: -0.683 local terms energy: -108.218860 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -30.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -372.579325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.579325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.579325 (E_RNA) where: Base-Base interactions energy: -262.025 where: short stacking energy: -115.984 Base-Backbone interact. energy: -0.323 local terms energy: -110.231457 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -29.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -357.851763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.851763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.851763 (E_RNA) where: Base-Base interactions energy: -239.604 where: short stacking energy: -120.302 Base-Backbone interact. energy: -0.006 local terms energy: -118.241443 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -33.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -249.312119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.312119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.312119 (E_RNA) where: Base-Base interactions energy: -153.973 where: short stacking energy: -90.421 Base-Backbone interact. energy: -2.027 local terms energy: -93.311338 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -16.757 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: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -215.044404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.044404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.044404 (E_RNA) where: Base-Base interactions energy: -119.478 where: short stacking energy: -63.694 Base-Backbone interact. energy: -1.381 local terms energy: -94.184627 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -8.347 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: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -133.576220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.576220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.576220 (E_RNA) where: Base-Base interactions energy: -73.445 where: short stacking energy: -48.587 Base-Backbone interact. energy: -0.499 local terms energy: -59.632010 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -5.515 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -6.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -123.896874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.896874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.896874 (E_RNA) where: Base-Base interactions energy: -57.346 where: short stacking energy: -42.243 Base-Backbone interact. energy: -0.240 local terms energy: -66.310225 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -2.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -408.868750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.868750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.868750 (E_RNA) where: Base-Base interactions energy: -276.080 where: short stacking energy: -131.988 Base-Backbone interact. energy: -0.069 local terms energy: -132.720173 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -38.858 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: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -410.944471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.944471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.944471 (E_RNA) where: Base-Base interactions energy: -289.641 where: short stacking energy: -131.675 Base-Backbone interact. energy: -0.044 local terms energy: -121.259348 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -30.487 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: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -383.021503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.021503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.021503 (E_RNA) where: Base-Base interactions energy: -266.016 where: short stacking energy: -108.183 Base-Backbone interact. energy: -0.207 local terms energy: -116.798792 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -16.968 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: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -369.843788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.843788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.843788 (E_RNA) where: Base-Base interactions energy: -256.446 where: short stacking energy: -122.102 Base-Backbone interact. energy: -0.053 local terms energy: -113.345345 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -31.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -366.676905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.676905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.676905 (E_RNA) where: Base-Base interactions energy: -242.981 where: short stacking energy: -115.741 Base-Backbone interact. energy: -0.295 local terms energy: -123.401526 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -30.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -333.499587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.499587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.499587 (E_RNA) where: Base-Base interactions energy: -223.057 where: short stacking energy: -109.971 Base-Backbone interact. energy: -0.052 local terms energy: -110.390237 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -30.340 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: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -224.925425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.925425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.925425 (E_RNA) where: Base-Base interactions energy: -136.468 where: short stacking energy: -79.437 Base-Backbone interact. energy: 0.474 local terms energy: -88.930969 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -12.700 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -14.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -225.862988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.862988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.862988 (E_RNA) where: Base-Base interactions energy: -138.917 where: short stacking energy: -67.605 Base-Backbone interact. energy: -0.663 local terms energy: -86.282819 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -9.263 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: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -130.861775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.861775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.861775 (E_RNA) where: Base-Base interactions energy: -59.364 where: short stacking energy: -57.859 Base-Backbone interact. energy: -0.270 local terms energy: -71.227641 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -5.961 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: 348 Temperature: 1.350000 Total energy: -167.540454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.540454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.540454 (E_RNA) where: Base-Base interactions energy: -99.898 where: short stacking energy: -49.006 Base-Backbone interact. energy: 0.514 local terms energy: -68.156468 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -3.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -416.791565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.791565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.791565 (E_RNA) where: Base-Base interactions energy: -280.024 where: short stacking energy: -133.858 Base-Backbone interact. energy: 0.357 local terms energy: -137.124311 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -396.910577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.910577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.910577 (E_RNA) where: Base-Base interactions energy: -274.328 where: short stacking energy: -111.780 Base-Backbone interact. energy: -0.577 local terms energy: -122.004968 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -29.488 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: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -394.268759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.268759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.268759 (E_RNA) where: Base-Base interactions energy: -270.784 where: short stacking energy: -129.758 Base-Backbone interact. energy: -1.426 local terms energy: -122.058824 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -393.704959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.704959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.704959 (E_RNA) where: Base-Base interactions energy: -268.099 where: short stacking energy: -131.283 Base-Backbone interact. energy: -0.017 local terms energy: -125.589192 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -34.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -349.286581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.286581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.286581 (E_RNA) where: Base-Base interactions energy: -234.050 where: short stacking energy: -104.012 Base-Backbone interact. energy: -0.230 local terms energy: -115.005984 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -30.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -339.427233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.427233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.427233 (E_RNA) where: Base-Base interactions energy: -229.804 where: short stacking energy: -107.048 Base-Backbone interact. energy: 1.692 local terms energy: -111.314803 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -235.532697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.532697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.532697 (E_RNA) where: Base-Base interactions energy: -153.147 where: short stacking energy: -83.073 Base-Backbone interact. energy: -0.646 local terms energy: -81.739691 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -14.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -222.648128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.648128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.648128 (E_RNA) where: Base-Base interactions energy: -144.284 where: short stacking energy: -81.982 Base-Backbone interact. energy: 1.518 local terms energy: -79.882599 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -10.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -135.199275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.199275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.199275 (E_RNA) where: Base-Base interactions energy: -54.978 where: short stacking energy: -50.363 Base-Backbone interact. energy: 0.982 local terms energy: -81.202986 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -8.335 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: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -170.519962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.519962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.519962 (E_RNA) where: Base-Base interactions energy: -90.114 where: short stacking energy: -50.767 Base-Backbone interact. energy: -0.669 local terms energy: -79.736327 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -7.081 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: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -408.992212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.992212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.992212 (E_RNA) where: Base-Base interactions energy: -273.738 where: short stacking energy: -124.501 Base-Backbone interact. energy: -0.034 local terms energy: -135.219593 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -399.804601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.804601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.804601 (E_RNA) where: Base-Base interactions energy: -280.626 where: short stacking energy: -114.461 Base-Backbone interact. energy: -0.351 local terms energy: -118.827110 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -29.211 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: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -395.941428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.941428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.941428 (E_RNA) where: Base-Base interactions energy: -267.416 where: short stacking energy: -130.423 Base-Backbone interact. energy: -0.630 local terms energy: -127.895513 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -381.671204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.671204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.671204 (E_RNA) where: Base-Base interactions energy: -263.605 where: short stacking energy: -122.105 Base-Backbone interact. energy: -0.067 local terms energy: -117.998511 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -34.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -357.956631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.956631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.956631 (E_RNA) where: Base-Base interactions energy: -240.420 where: short stacking energy: -119.849 Base-Backbone interact. energy: -0.231 local terms energy: -117.305330 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -17.890 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: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -344.255669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.255669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.255669 (E_RNA) where: Base-Base interactions energy: -233.135 where: short stacking energy: -109.146 Base-Backbone interact. energy: -0.579 local terms energy: -110.542126 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -30.565 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: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -230.748012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.748012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.748012 (E_RNA) where: Base-Base interactions energy: -143.220 where: short stacking energy: -76.777 Base-Backbone interact. energy: -0.381 local terms energy: -87.146918 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -10.036 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: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -234.957181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.957181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.957181 (E_RNA) where: Base-Base interactions energy: -152.103 where: short stacking energy: -67.085 Base-Backbone interact. energy: -1.068 local terms energy: -81.785954 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -8.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -146.051761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.051761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.051761 (E_RNA) where: Base-Base interactions energy: -65.284 where: short stacking energy: -60.934 Base-Backbone interact. energy: 1.162 local terms energy: -81.929991 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -10.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -122.651190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.651190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.651190 (E_RNA) where: Base-Base interactions energy: -48.908 where: short stacking energy: -44.546 Base-Backbone interact. energy: 2.533 local terms energy: -76.276680 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -10.636 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: 0.818 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: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -410.066676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.066676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.066676 (E_RNA) where: Base-Base interactions energy: -285.462 where: short stacking energy: -126.970 Base-Backbone interact. energy: -0.131 local terms energy: -124.474504 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -32.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -405.356483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.356483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.356483 (E_RNA) where: Base-Base interactions energy: -277.421 where: short stacking energy: -133.783 Base-Backbone interact. energy: -0.666 local terms energy: -127.269738 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -403.618991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.618991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.618991 (E_RNA) where: Base-Base interactions energy: -280.889 where: short stacking energy: -126.261 Base-Backbone interact. energy: -0.333 local terms energy: -122.396384 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -34.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -383.894206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.894206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.894206 (E_RNA) where: Base-Base interactions energy: -258.405 where: short stacking energy: -124.315 Base-Backbone interact. energy: -0.513 local terms energy: -124.976280 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -33.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -362.123512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.123512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.123512 (E_RNA) where: Base-Base interactions energy: -239.132 where: short stacking energy: -116.897 Base-Backbone interact. energy: -0.011 local terms energy: -122.981118 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -30.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -314.892654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.892654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.892654 (E_RNA) where: Base-Base interactions energy: -212.708 where: short stacking energy: -97.142 Base-Backbone interact. energy: -0.402 local terms energy: -101.782288 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -4.086 tors. eta vs tors. theta energy: -29.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -246.441043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.441043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.441043 (E_RNA) where: Base-Base interactions energy: -150.064 where: short stacking energy: -73.297 Base-Backbone interact. energy: -1.013 local terms energy: -95.364394 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -13.474 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: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -139.851936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.851936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.851936 (E_RNA) where: Base-Base interactions energy: -59.148 where: short stacking energy: -48.854 Base-Backbone interact. energy: -0.359 local terms energy: -80.345560 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -2.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -207.916497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.916497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.916497 (E_RNA) where: Base-Base interactions energy: -135.300 where: short stacking energy: -61.387 Base-Backbone interact. energy: 0.037 local terms energy: -72.653906 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -7.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -126.843165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.843165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.843165 (E_RNA) where: Base-Base interactions energy: -55.208 where: short stacking energy: -47.128 Base-Backbone interact. energy: -0.602 local terms energy: -71.032881 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -5.177 tors. eta vs tors. theta energy: -6.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -415.097793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.097793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.097793 (E_RNA) where: Base-Base interactions energy: -289.913 where: short stacking energy: -130.387 Base-Backbone interact. energy: -0.017 local terms energy: -125.167340 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -34.864 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: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -405.530397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.530397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.530397 (E_RNA) where: Base-Base interactions energy: -273.778 where: short stacking energy: -123.419 Base-Backbone interact. energy: -1.265 local terms energy: -130.487690 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -16.149 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: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -390.401886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.401886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.401886 (E_RNA) where: Base-Base interactions energy: -262.292 where: short stacking energy: -121.185 Base-Backbone interact. energy: -0.174 local terms energy: -127.935361 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -33.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -380.762931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.762931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.762931 (E_RNA) where: Base-Base interactions energy: -264.094 where: short stacking energy: -126.718 Base-Backbone interact. energy: -0.102 local terms energy: -116.566766 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -353.643314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.643314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.643314 (E_RNA) where: Base-Base interactions energy: -234.900 where: short stacking energy: -110.357 Base-Backbone interact. energy: -0.032 local terms energy: -118.711294 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -34.706 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: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -319.112170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.112170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.112170 (E_RNA) where: Base-Base interactions energy: -214.209 where: short stacking energy: -109.285 Base-Backbone interact. energy: 0.282 local terms energy: -105.185289 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -23.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -241.953253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.953253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.953253 (E_RNA) where: Base-Base interactions energy: -136.282 where: short stacking energy: -71.027 Base-Backbone interact. energy: -0.912 local terms energy: -104.759326 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -14.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -137.745808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.745808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.745808 (E_RNA) where: Base-Base interactions energy: -61.153 where: short stacking energy: -56.096 Base-Backbone interact. energy: 1.671 local terms energy: -78.263697 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: 0.234 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: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -246.681089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.681089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.681089 (E_RNA) where: Base-Base interactions energy: -160.084 where: short stacking energy: -73.563 Base-Backbone interact. energy: -0.298 local terms energy: -86.299491 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -18.068 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: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -133.299519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.299519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.299519 (E_RNA) where: Base-Base interactions energy: -48.755 where: short stacking energy: -44.038 Base-Backbone interact. energy: -0.515 local terms energy: -84.029637 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -6.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -417.976174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.976174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.976174 (E_RNA) where: Base-Base interactions energy: -279.872 where: short stacking energy: -140.574 Base-Backbone interact. energy: -0.042 local terms energy: -138.062187 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -402.179596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.179596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.179596 (E_RNA) where: Base-Base interactions energy: -263.895 where: short stacking energy: -131.484 Base-Backbone interact. energy: -0.549 local terms energy: -137.735358 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -403.928799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.928799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.928799 (E_RNA) where: Base-Base interactions energy: -279.352 where: short stacking energy: -123.697 Base-Backbone interact. energy: -0.253 local terms energy: -124.323853 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -389.777588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.777588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.777588 (E_RNA) where: Base-Base interactions energy: -263.758 where: short stacking energy: -122.923 Base-Backbone interact. energy: 0.245 local terms energy: -126.265113 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -345.438350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.438350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.438350 (E_RNA) where: Base-Base interactions energy: -224.214 where: short stacking energy: -104.680 Base-Backbone interact. energy: -0.183 local terms energy: -121.041490 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -314.724213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.724213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.724213 (E_RNA) where: Base-Base interactions energy: -212.341 where: short stacking energy: -108.518 Base-Backbone interact. energy: 0.048 local terms energy: -102.431741 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -24.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -253.293048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.293048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.293048 (E_RNA) where: Base-Base interactions energy: -153.377 where: short stacking energy: -75.581 Base-Backbone interact. energy: -1.702 local terms energy: -98.213461 where: bonds (distance) C4'-P energy: -8.673 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -18.076 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: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -233.243077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.243077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.243077 (E_RNA) where: Base-Base interactions energy: -150.821 where: short stacking energy: -72.997 Base-Backbone interact. energy: -0.733 local terms energy: -81.689012 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -4.112 tors. eta vs tors. theta energy: -15.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -149.480256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.480256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.480256 (E_RNA) where: Base-Base interactions energy: -64.139 where: short stacking energy: -63.105 Base-Backbone interact. energy: -1.197 local terms energy: -84.143936 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -5.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -126.348556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.348556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.348556 (E_RNA) where: Base-Base interactions energy: -56.534 where: short stacking energy: -37.607 Base-Backbone interact. energy: -0.355 local terms energy: -69.459688 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -1.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -400.268602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.268602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.268602 (E_RNA) where: Base-Base interactions energy: -266.243 where: short stacking energy: -129.190 Base-Backbone interact. energy: -0.321 local terms energy: -133.704889 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -32.679 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: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -405.179159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.179159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.179159 (E_RNA) where: Base-Base interactions energy: -275.512 where: short stacking energy: -131.328 Base-Backbone interact. energy: -0.001 local terms energy: -129.666288 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -20.246 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: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -400.419825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.419825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.419825 (E_RNA) where: Base-Base interactions energy: -271.784 where: short stacking energy: -132.669 Base-Backbone interact. energy: -1.345 local terms energy: -127.290045 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -376.804383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.804383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.804383 (E_RNA) where: Base-Base interactions energy: -264.446 where: short stacking energy: -112.656 Base-Backbone interact. energy: -0.263 local terms energy: -112.094639 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -30.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -353.799255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.799255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.799255 (E_RNA) where: Base-Base interactions energy: -232.938 where: short stacking energy: -119.697 Base-Backbone interact. energy: 2.496 local terms energy: -123.356861 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -19.811 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: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -324.492343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.492343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.492343 (E_RNA) where: Base-Base interactions energy: -205.405 where: short stacking energy: -89.441 Base-Backbone interact. energy: -0.696 local terms energy: -118.391680 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -23.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -249.100238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.100238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.100238 (E_RNA) where: Base-Base interactions energy: -149.245 where: short stacking energy: -81.132 Base-Backbone interact. energy: 0.875 local terms energy: -100.730890 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -27.204 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: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -223.493023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.493023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.493023 (E_RNA) where: Base-Base interactions energy: -139.887 where: short stacking energy: -74.102 Base-Backbone interact. energy: 2.244 local terms energy: -85.849691 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -12.898 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: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -148.908204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.908204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.908204 (E_RNA) where: Base-Base interactions energy: -74.859 where: short stacking energy: -62.072 Base-Backbone interact. energy: -0.754 local terms energy: -73.295910 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -4.643 tors. eta vs tors. theta energy: -4.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -122.923802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.923802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.923802 (E_RNA) where: Base-Base interactions energy: -51.923 where: short stacking energy: -42.953 Base-Backbone interact. energy: 0.207 local terms energy: -71.207600 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -12.256 flat angles P-C4'-P energy: -12.092 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: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -395.793317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.793317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.793317 (E_RNA) where: Base-Base interactions energy: -266.954 where: short stacking energy: -125.708 Base-Backbone interact. energy: -0.271 local terms energy: -128.568582 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -18.358 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: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -403.913045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.913045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.913045 (E_RNA) where: Base-Base interactions energy: -272.223 where: short stacking energy: -128.314 Base-Backbone interact. energy: -0.856 local terms energy: -130.833677 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -401.833226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.833226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.833226 (E_RNA) where: Base-Base interactions energy: -278.151 where: short stacking energy: -138.212 Base-Backbone interact. energy: -0.002 local terms energy: -123.680554 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -375.392738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.392738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.392738 (E_RNA) where: Base-Base interactions energy: -259.866 where: short stacking energy: -117.225 Base-Backbone interact. energy: -0.514 local terms energy: -115.012584 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -30.951 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: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -353.789554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.789554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.789554 (E_RNA) where: Base-Base interactions energy: -245.330 where: short stacking energy: -114.515 Base-Backbone interact. energy: -0.073 local terms energy: -108.386750 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -15.679 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: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -345.526455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.526455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.526455 (E_RNA) where: Base-Base interactions energy: -235.774 where: short stacking energy: -112.034 Base-Backbone interact. energy: -0.886 local terms energy: -108.867039 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -30.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -249.925151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.925151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.925151 (E_RNA) where: Base-Base interactions energy: -149.615 where: short stacking energy: -84.423 Base-Backbone interact. energy: -0.709 local terms energy: -99.601476 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -18.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -217.038389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.038389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.038389 (E_RNA) where: Base-Base interactions energy: -131.400 where: short stacking energy: -52.486 Base-Backbone interact. energy: -0.279 local terms energy: -85.358618 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -8.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -124.059145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.059145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.059145 (E_RNA) where: Base-Base interactions energy: -44.586 where: short stacking energy: -44.509 Base-Backbone interact. energy: -0.296 local terms energy: -79.177889 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -5.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -120.529024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.529024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.529024 (E_RNA) where: Base-Base interactions energy: -52.748 where: short stacking energy: -47.684 Base-Backbone interact. energy: -0.513 local terms energy: -67.268630 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -1.310 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: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -411.007272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.007272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.007272 (E_RNA) where: Base-Base interactions energy: -284.965 where: short stacking energy: -131.835 Base-Backbone interact. energy: -0.460 local terms energy: -125.582417 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -31.723 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: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -392.492253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.492253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.492253 (E_RNA) where: Base-Base interactions energy: -263.254 where: short stacking energy: -129.213 Base-Backbone interact. energy: -0.590 local terms energy: -128.647564 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -376.674951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.674951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.674951 (E_RNA) where: Base-Base interactions energy: -264.817 where: short stacking energy: -114.538 Base-Backbone interact. energy: -0.282 local terms energy: -111.575283 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -27.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -388.470965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.470965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.470965 (E_RNA) where: Base-Base interactions energy: -263.592 where: short stacking energy: -115.615 Base-Backbone interact. energy: -1.651 local terms energy: -123.227416 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -345.518669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.518669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.518669 (E_RNA) where: Base-Base interactions energy: -230.882 where: short stacking energy: -103.220 Base-Backbone interact. energy: -0.012 local terms energy: -114.625391 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -26.636 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: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -340.248364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.248364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.248364 (E_RNA) where: Base-Base interactions energy: -228.179 where: short stacking energy: -112.441 Base-Backbone interact. energy: -0.936 local terms energy: -111.133821 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -14.687 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: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -229.564132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.564132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.564132 (E_RNA) where: Base-Base interactions energy: -138.454 where: short stacking energy: -81.373 Base-Backbone interact. energy: -0.529 local terms energy: -90.580511 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -11.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -231.386265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.386265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.386265 (E_RNA) where: Base-Base interactions energy: -136.873 where: short stacking energy: -71.036 Base-Backbone interact. energy: 1.466 local terms energy: -95.978642 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -16.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -133.301914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.301914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.301914 (E_RNA) where: Base-Base interactions energy: -49.312 where: short stacking energy: -49.312 Base-Backbone interact. energy: 0.133 local terms energy: -84.122859 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -12.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -135.713693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.713693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.713693 (E_RNA) where: Base-Base interactions energy: -50.426 where: short stacking energy: -43.135 Base-Backbone interact. energy: -0.162 local terms energy: -85.126348 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -8.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -407.796372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.796372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.796372 (E_RNA) where: Base-Base interactions energy: -275.300 where: short stacking energy: -128.428 Base-Backbone interact. energy: -0.191 local terms energy: -132.305332 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -37.602 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: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -376.302299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.302299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.302299 (E_RNA) where: Base-Base interactions energy: -255.128 where: short stacking energy: -115.424 Base-Backbone interact. energy: -0.238 local terms energy: -120.936804 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -380.099665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.099665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.099665 (E_RNA) where: Base-Base interactions energy: -257.750 where: short stacking energy: -115.098 Base-Backbone interact. energy: -2.515 local terms energy: -119.835346 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -15.767 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: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -386.735663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.735663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.735663 (E_RNA) where: Base-Base interactions energy: -268.062 where: short stacking energy: -124.985 Base-Backbone interact. energy: -0.892 local terms energy: -117.781557 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -33.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -356.872989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.872989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.872989 (E_RNA) where: Base-Base interactions energy: -237.966 where: short stacking energy: -117.073 Base-Backbone interact. energy: -0.127 local terms energy: -118.780037 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -31.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -338.134071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.134071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.134071 (E_RNA) where: Base-Base interactions energy: -233.946 where: short stacking energy: -107.918 Base-Backbone interact. energy: -0.057 local terms energy: -104.131370 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -26.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -267.772597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.772597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.772597 (E_RNA) where: Base-Base interactions energy: -181.612 where: short stacking energy: -97.762 Base-Backbone interact. energy: 0.780 local terms energy: -86.941403 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -12.299 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -16.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -239.452829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.452829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.452829 (E_RNA) where: Base-Base interactions energy: -143.704 where: short stacking energy: -87.289 Base-Backbone interact. energy: -1.263 local terms energy: -94.486411 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -20.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -146.683250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.683250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.683250 (E_RNA) where: Base-Base interactions energy: -69.314 where: short stacking energy: -59.751 Base-Backbone interact. energy: 1.437 local terms energy: -78.806191 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -4.545 tors. eta vs tors. theta energy: -8.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -125.505097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.505097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.505097 (E_RNA) where: Base-Base interactions energy: -46.565 where: short stacking energy: -40.547 Base-Backbone interact. energy: 0.325 local terms energy: -79.265221 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -3.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -412.205627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.205627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.205627 (E_RNA) where: Base-Base interactions energy: -282.463 where: short stacking energy: -133.250 Base-Backbone interact. energy: 0.001 local terms energy: -129.744124 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -36.580 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: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -379.214358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.214358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.214358 (E_RNA) where: Base-Base interactions energy: -254.440 where: short stacking energy: -115.818 Base-Backbone interact. energy: -0.061 local terms energy: -124.712886 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -29.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -396.351455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.351455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.351455 (E_RNA) where: Base-Base interactions energy: -273.649 where: short stacking energy: -133.631 Base-Backbone interact. energy: -1.570 local terms energy: -121.132577 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -34.944 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: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -386.396802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.396802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.396802 (E_RNA) where: Base-Base interactions energy: -266.700 where: short stacking energy: -122.528 Base-Backbone interact. energy: -0.403 local terms energy: -119.294203 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -31.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -352.631481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.631481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.631481 (E_RNA) where: Base-Base interactions energy: -231.257 where: short stacking energy: -117.149 Base-Backbone interact. energy: -0.410 local terms energy: -120.964371 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -33.791 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: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -351.956690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.956690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.956690 (E_RNA) where: Base-Base interactions energy: -228.179 where: short stacking energy: -117.092 Base-Backbone interact. energy: -0.065 local terms energy: -123.713247 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -295.006960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.006960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.006960 (E_RNA) where: Base-Base interactions energy: -184.631 where: short stacking energy: -91.684 Base-Backbone interact. energy: -0.903 local terms energy: -109.472826 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -22.386 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: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -244.102162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.102162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.102162 (E_RNA) where: Base-Base interactions energy: -145.401 where: short stacking energy: -77.117 Base-Backbone interact. energy: -0.058 local terms energy: -98.642818 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -16.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -141.774209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.774209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.774209 (E_RNA) where: Base-Base interactions energy: -68.063 where: short stacking energy: -55.349 Base-Backbone interact. energy: -0.926 local terms energy: -72.784670 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -118.218612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.218612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.218612 (E_RNA) where: Base-Base interactions energy: -50.099 where: short stacking energy: -46.482 Base-Backbone interact. energy: -0.009 local terms energy: -68.110613 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -0.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -411.841814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.841814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.841814 (E_RNA) where: Base-Base interactions energy: -276.295 where: short stacking energy: -129.471 Base-Backbone interact. energy: -1.309 local terms energy: -134.237681 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -401.326281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.326281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.326281 (E_RNA) where: Base-Base interactions energy: -277.003 where: short stacking energy: -127.656 Base-Backbone interact. energy: 0.278 local terms energy: -124.600967 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -32.283 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: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -394.719832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.719832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.719832 (E_RNA) where: Base-Base interactions energy: -276.137 where: short stacking energy: -120.500 Base-Backbone interact. energy: 0.181 local terms energy: -118.763664 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -20.086 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: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -386.547238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.547238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.547238 (E_RNA) where: Base-Base interactions energy: -264.767 where: short stacking energy: -123.270 Base-Backbone interact. energy: -0.136 local terms energy: -121.644549 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -38.154 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: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -343.082410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.082410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.082410 (E_RNA) where: Base-Base interactions energy: -223.782 where: short stacking energy: -110.055 Base-Backbone interact. energy: -0.052 local terms energy: -119.248642 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -29.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -356.581795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.581795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.581795 (E_RNA) where: Base-Base interactions energy: -238.591 where: short stacking energy: -109.323 Base-Backbone interact. energy: -0.805 local terms energy: -117.185472 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -29.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -319.509572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.509572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.509572 (E_RNA) where: Base-Base interactions energy: -204.817 where: short stacking energy: -84.982 Base-Backbone interact. energy: -2.427 local terms energy: -112.265548 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -23.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -219.710631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.710631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.710631 (E_RNA) where: Base-Base interactions energy: -121.036 where: short stacking energy: -70.265 Base-Backbone interact. energy: -0.409 local terms energy: -98.264943 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -14.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -160.507478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.507478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.507478 (E_RNA) where: Base-Base interactions energy: -68.560 where: short stacking energy: -54.463 Base-Backbone interact. energy: 0.166 local terms energy: -92.112841 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -9.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -134.096881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.096881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.096881 (E_RNA) where: Base-Base interactions energy: -60.549 where: short stacking energy: -59.248 Base-Backbone interact. energy: 0.239 local terms energy: -73.787186 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -3.582 tors. eta vs tors. theta energy: -6.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -408.139904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.139904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.139904 (E_RNA) where: Base-Base interactions energy: -274.675 where: short stacking energy: -125.265 Base-Backbone interact. energy: -0.843 local terms energy: -132.622635 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -23.246 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: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -395.096209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.096209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.096209 (E_RNA) where: Base-Base interactions energy: -269.282 where: short stacking energy: -128.945 Base-Backbone interact. energy: -0.338 local terms energy: -125.476552 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -397.932732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.932732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.932732 (E_RNA) where: Base-Base interactions energy: -276.428 where: short stacking energy: -125.729 Base-Backbone interact. energy: -0.151 local terms energy: -121.354052 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -16.799 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: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -398.918563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.918563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.918563 (E_RNA) where: Base-Base interactions energy: -272.935 where: short stacking energy: -134.816 Base-Backbone interact. energy: 0.204 local terms energy: -126.187147 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -342.325833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.325833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.325833 (E_RNA) where: Base-Base interactions energy: -218.767 where: short stacking energy: -103.487 Base-Backbone interact. energy: -0.033 local terms energy: -123.526219 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -32.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -349.820421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.820421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.820421 (E_RNA) where: Base-Base interactions energy: -231.903 where: short stacking energy: -110.834 Base-Backbone interact. energy: -0.001 local terms energy: -117.916492 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -294.637472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.637472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.637472 (E_RNA) where: Base-Base interactions energy: -201.254 where: short stacking energy: -97.915 Base-Backbone interact. energy: -0.884 local terms energy: -92.498631 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -21.295 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: 360 Temperature: 1.250000 Total energy: -238.395987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.395987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.395987 (E_RNA) where: Base-Base interactions energy: -145.425 where: short stacking energy: -79.993 Base-Backbone interact. energy: -0.586 local terms energy: -92.385153 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -19.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -121.813363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.813363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.813363 (E_RNA) where: Base-Base interactions energy: -50.534 where: short stacking energy: -45.716 Base-Backbone interact. energy: 0.815 local terms energy: -72.094815 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -1.476 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: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -121.262538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.262538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.262538 (E_RNA) where: Base-Base interactions energy: -43.956 where: short stacking energy: -40.155 Base-Backbone interact. energy: -0.380 local terms energy: -76.926044 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -3.363 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: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -414.756319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.756319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.756319 (E_RNA) where: Base-Base interactions energy: -282.361 where: short stacking energy: -126.666 Base-Backbone interact. energy: -0.992 local terms energy: -131.403396 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -399.855830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.855830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.855830 (E_RNA) where: Base-Base interactions energy: -275.969 where: short stacking energy: -129.330 Base-Backbone interact. energy: 0.440 local terms energy: -124.327320 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -376.305916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.305916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.305916 (E_RNA) where: Base-Base interactions energy: -261.553 where: short stacking energy: -121.413 Base-Backbone interact. energy: -0.083 local terms energy: -114.669647 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -30.176 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: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -387.213096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.213096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.213096 (E_RNA) where: Base-Base interactions energy: -261.359 where: short stacking energy: -129.942 Base-Backbone interact. energy: -0.023 local terms energy: -125.830752 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -37.437 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: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -335.986135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.986135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.986135 (E_RNA) where: Base-Base interactions energy: -213.558 where: short stacking energy: -100.751 Base-Backbone interact. energy: -0.022 local terms energy: -122.406308 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -17.945 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: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -344.277722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.277722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.277722 (E_RNA) where: Base-Base interactions energy: -222.364 where: short stacking energy: -107.958 Base-Backbone interact. energy: -0.998 local terms energy: -120.915877 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -29.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -247.081470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.081470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.081470 (E_RNA) where: Base-Base interactions energy: -151.222 where: short stacking energy: -87.703 Base-Backbone interact. energy: -0.224 local terms energy: -95.635452 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -243.060871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.060871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.060871 (E_RNA) where: Base-Base interactions energy: -151.183 where: short stacking energy: -72.403 Base-Backbone interact. energy: -0.154 local terms energy: -91.723819 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -12.050 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: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -131.116018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.116018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.116018 (E_RNA) where: Base-Base interactions energy: -60.017 where: short stacking energy: -50.785 Base-Backbone interact. energy: -0.339 local terms energy: -70.759997 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -4.773 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: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -128.346191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.346191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.346191 (E_RNA) where: Base-Base interactions energy: -55.437 where: short stacking energy: -44.753 Base-Backbone interact. energy: -0.068 local terms energy: -72.841542 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -3.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -410.643761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.643761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.643761 (E_RNA) where: Base-Base interactions energy: -283.252 where: short stacking energy: -123.215 Base-Backbone interact. energy: -1.252 local terms energy: -126.139239 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -38.408 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: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -405.217281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.217281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.217281 (E_RNA) where: Base-Base interactions energy: -269.576 where: short stacking energy: -125.087 Base-Backbone interact. energy: -0.157 local terms energy: -135.484893 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -399.514580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.514580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.514580 (E_RNA) where: Base-Base interactions energy: -270.209 where: short stacking energy: -130.435 Base-Backbone interact. energy: -0.590 local terms energy: -128.716377 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -35.587 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: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -372.686878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.686878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.686878 (E_RNA) where: Base-Base interactions energy: -259.084 where: short stacking energy: -122.831 Base-Backbone interact. energy: -0.600 local terms energy: -113.002767 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -17.678 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: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -351.834332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.834332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.834332 (E_RNA) where: Base-Base interactions energy: -236.505 where: short stacking energy: -112.203 Base-Backbone interact. energy: -0.277 local terms energy: -115.052952 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -31.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -344.821337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.821337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.821337 (E_RNA) where: Base-Base interactions energy: -227.320 where: short stacking energy: -113.901 Base-Backbone interact. energy: -0.788 local terms energy: -116.713392 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -17.586 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: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -240.768494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.768494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.768494 (E_RNA) where: Base-Base interactions energy: -141.594 where: short stacking energy: -65.353 Base-Backbone interact. energy: -0.074 local terms energy: -99.101162 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -17.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -238.848932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.848932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.848932 (E_RNA) where: Base-Base interactions energy: -151.812 where: short stacking energy: -76.282 Base-Backbone interact. energy: -1.589 local terms energy: -85.448202 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -17.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -133.649826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.649826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.649826 (E_RNA) where: Base-Base interactions energy: -68.999 where: short stacking energy: -43.790 Base-Backbone interact. energy: 0.988 local terms energy: -65.639325 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -2.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -129.019047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.019047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.019047 (E_RNA) where: Base-Base interactions energy: -62.339 where: short stacking energy: -44.170 Base-Backbone interact. energy: -0.340 local terms energy: -66.339374 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -8.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -413.888318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.888318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.888318 (E_RNA) where: Base-Base interactions energy: -283.904 where: short stacking energy: -138.628 Base-Backbone interact. energy: -0.917 local terms energy: -129.067412 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -404.213643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.213643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.213643 (E_RNA) where: Base-Base interactions energy: -272.818 where: short stacking energy: -135.952 Base-Backbone interact. energy: 1.129 local terms energy: -132.524575 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -36.194 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: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -396.260167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.260167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.260167 (E_RNA) where: Base-Base interactions energy: -268.235 where: short stacking energy: -132.673 Base-Backbone interact. energy: 0.624 local terms energy: -128.649209 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -368.696410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.696410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.696410 (E_RNA) where: Base-Base interactions energy: -251.297 where: short stacking energy: -121.763 Base-Backbone interact. energy: 0.534 local terms energy: -117.933206 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -26.565 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: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -350.287784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.287784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.287784 (E_RNA) where: Base-Base interactions energy: -230.346 where: short stacking energy: -110.757 Base-Backbone interact. energy: 0.458 local terms energy: -120.400193 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -35.218 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: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -346.230323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.230323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.230323 (E_RNA) where: Base-Base interactions energy: -220.981 where: short stacking energy: -118.055 Base-Backbone interact. energy: -0.468 local terms energy: -124.780931 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -239.026680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.026680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.026680 (E_RNA) where: Base-Base interactions energy: -142.132 where: short stacking energy: -71.505 Base-Backbone interact. energy: 0.349 local terms energy: -97.244204 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -19.097 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: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -239.399807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.399807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.399807 (E_RNA) where: Base-Base interactions energy: -146.602 where: short stacking energy: -72.905 Base-Backbone interact. energy: 0.115 local terms energy: -92.913218 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -16.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -156.520175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.520175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.520175 (E_RNA) where: Base-Base interactions energy: -72.239 where: short stacking energy: -53.258 Base-Backbone interact. energy: -0.229 local terms energy: -84.051778 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -14.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -129.365934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.365934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.365934 (E_RNA) where: Base-Base interactions energy: -44.277 where: short stacking energy: -39.250 Base-Backbone interact. energy: -0.487 local terms energy: -84.601555 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -5.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -404.164501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.164501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.164501 (E_RNA) where: Base-Base interactions energy: -276.500 where: short stacking energy: -128.825 Base-Backbone interact. energy: -0.119 local terms energy: -127.545576 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -408.972829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.972829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.972829 (E_RNA) where: Base-Base interactions energy: -282.366 where: short stacking energy: -131.780 Base-Backbone interact. energy: -0.548 local terms energy: -126.059674 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -393.240971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.240971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.240971 (E_RNA) where: Base-Base interactions energy: -268.858 where: short stacking energy: -120.195 Base-Backbone interact. energy: -0.119 local terms energy: -124.264451 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -31.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -403.323887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.323887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.323887 (E_RNA) where: Base-Base interactions energy: -274.175 where: short stacking energy: -132.372 Base-Backbone interact. energy: -0.081 local terms energy: -129.067737 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -39.065 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: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -360.414412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.414412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.414412 (E_RNA) where: Base-Base interactions energy: -240.565 where: short stacking energy: -119.721 Base-Backbone interact. energy: 1.346 local terms energy: -121.196014 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -334.455061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.455061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.455061 (E_RNA) where: Base-Base interactions energy: -220.361 where: short stacking energy: -103.143 Base-Backbone interact. energy: -0.269 local terms energy: -113.825219 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -32.504 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: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -239.089622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.089622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.089622 (E_RNA) where: Base-Base interactions energy: -142.113 where: short stacking energy: -80.614 Base-Backbone interact. energy: -0.310 local terms energy: -96.666451 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -16.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -243.536439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.536439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.536439 (E_RNA) where: Base-Base interactions energy: -151.597 where: short stacking energy: -71.376 Base-Backbone interact. energy: 1.943 local terms energy: -93.882734 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -14.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -145.442707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.442707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.442707 (E_RNA) where: Base-Base interactions energy: -65.247 where: short stacking energy: -56.592 Base-Backbone interact. energy: -0.120 local terms energy: -80.075696 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -14.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -130.237930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.237930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.237930 (E_RNA) where: Base-Base interactions energy: -54.030 where: short stacking energy: -40.495 Base-Backbone interact. energy: 0.563 local terms energy: -76.770242 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -1.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -404.012865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.012865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.012865 (E_RNA) where: Base-Base interactions energy: -278.023 where: short stacking energy: -121.719 Base-Backbone interact. energy: -0.152 local terms energy: -125.837520 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -32.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -398.691767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.691767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.691767 (E_RNA) where: Base-Base interactions energy: -274.867 where: short stacking energy: -132.864 Base-Backbone interact. energy: -0.008 local terms energy: -123.816362 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -403.267228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.267228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.267228 (E_RNA) where: Base-Base interactions energy: -272.435 where: short stacking energy: -134.063 Base-Backbone interact. energy: -0.352 local terms energy: -130.480035 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -392.840081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.840081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.840081 (E_RNA) where: Base-Base interactions energy: -266.400 where: short stacking energy: -131.936 Base-Backbone interact. energy: -0.326 local terms energy: -126.114140 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -358.930101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.930101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.930101 (E_RNA) where: Base-Base interactions energy: -241.857 where: short stacking energy: -114.444 Base-Backbone interact. energy: -0.105 local terms energy: -116.968076 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -347.547363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.547363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.547363 (E_RNA) where: Base-Base interactions energy: -234.939 where: short stacking energy: -106.784 Base-Backbone interact. energy: -1.365 local terms energy: -111.243519 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -14.530 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: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -240.098608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.098608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.098608 (E_RNA) where: Base-Base interactions energy: -141.910 where: short stacking energy: -85.683 Base-Backbone interact. energy: -0.016 local terms energy: -98.173256 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -18.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -237.955165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.955165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.955165 (E_RNA) where: Base-Base interactions energy: -141.767 where: short stacking energy: -67.961 Base-Backbone interact. energy: -0.438 local terms energy: -95.749938 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -12.937 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: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -195.481991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.481991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.481991 (E_RNA) where: Base-Base interactions energy: -119.070 where: short stacking energy: -50.267 Base-Backbone interact. energy: -0.787 local terms energy: -75.625263 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -4.918 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: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -142.333472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.333472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.333472 (E_RNA) where: Base-Base interactions energy: -62.700 where: short stacking energy: -62.189 Base-Backbone interact. energy: -0.425 local terms energy: -79.208637 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -6.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -407.027979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.027979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.027979 (E_RNA) where: Base-Base interactions energy: -276.860 where: short stacking energy: -134.220 Base-Backbone interact. energy: -0.002 local terms energy: -130.166133 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -19.281 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: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -389.362908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.362908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.362908 (E_RNA) where: Base-Base interactions energy: -269.914 where: short stacking energy: -126.814 Base-Backbone interact. energy: -1.347 local terms energy: -118.101654 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -15.759 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: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -392.280279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.280279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.280279 (E_RNA) where: Base-Base interactions energy: -267.711 where: short stacking energy: -120.173 Base-Backbone interact. energy: -1.502 local terms energy: -123.066925 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -399.757561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.757561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.757561 (E_RNA) where: Base-Base interactions energy: -268.008 where: short stacking energy: -127.484 Base-Backbone interact. energy: -0.525 local terms energy: -131.224672 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -336.660294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.660294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.660294 (E_RNA) where: Base-Base interactions energy: -224.318 where: short stacking energy: -110.603 Base-Backbone interact. energy: -0.013 local terms energy: -112.329587 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -26.345 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: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -342.712596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.712596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.712596 (E_RNA) where: Base-Base interactions energy: -229.023 where: short stacking energy: -114.625 Base-Backbone interact. energy: -0.005 local terms energy: -113.684620 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -217.782400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.782400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.782400 (E_RNA) where: Base-Base interactions energy: -140.038 where: short stacking energy: -55.329 Base-Backbone interact. energy: 0.282 local terms energy: -78.027287 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -7.460 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: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -230.729970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.729970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.729970 (E_RNA) where: Base-Base interactions energy: -139.712 where: short stacking energy: -80.497 Base-Backbone interact. energy: -0.930 local terms energy: -90.087585 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -18.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -219.065397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.065397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.065397 (E_RNA) where: Base-Base interactions energy: -141.526 where: short stacking energy: -73.557 Base-Backbone interact. energy: -0.361 local terms energy: -77.178395 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -12.545 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -14.493 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: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -115.763558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.763558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.763558 (E_RNA) where: Base-Base interactions energy: -43.212 where: short stacking energy: -34.938 Base-Backbone interact. energy: -1.440 local terms energy: -71.111790 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -2.703 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: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -404.546086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.546086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.546086 (E_RNA) where: Base-Base interactions energy: -276.358 where: short stacking energy: -127.693 Base-Backbone interact. energy: -0.362 local terms energy: -127.826087 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -36.416 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: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -403.871966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.871966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.871966 (E_RNA) where: Base-Base interactions energy: -274.616 where: short stacking energy: -126.693 Base-Backbone interact. energy: -0.005 local terms energy: -129.251647 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -14.172 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: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -394.939321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.939321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.939321 (E_RNA) where: Base-Base interactions energy: -270.581 where: short stacking energy: -119.662 Base-Backbone interact. energy: -0.680 local terms energy: -123.677967 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -32.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -372.894535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.894535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.894535 (E_RNA) where: Base-Base interactions energy: -250.401 where: short stacking energy: -120.961 Base-Backbone interact. energy: -0.690 local terms energy: -121.802784 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -388.754373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.754373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.754373 (E_RNA) where: Base-Base interactions energy: -266.613 where: short stacking energy: -126.249 Base-Backbone interact. energy: -0.618 local terms energy: -121.523136 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -34.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -306.144725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.144725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.144725 (E_RNA) where: Base-Base interactions energy: -205.850 where: short stacking energy: -91.375 Base-Backbone interact. energy: -0.616 local terms energy: -99.678927 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: -24.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -244.957534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.957534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.957534 (E_RNA) where: Base-Base interactions energy: -146.579 where: short stacking energy: -72.535 Base-Backbone interact. energy: -1.710 local terms energy: -96.667912 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -13.831 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: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -250.877409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.877409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.877409 (E_RNA) where: Base-Base interactions energy: -163.751 where: short stacking energy: -89.161 Base-Backbone interact. energy: -0.333 local terms energy: -86.792804 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -13.068 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: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -202.391095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.391095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.391095 (E_RNA) where: Base-Base interactions energy: -125.324 where: short stacking energy: -67.890 Base-Backbone interact. energy: -0.113 local terms energy: -76.953532 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -8.003 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: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -128.056742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.056742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.056742 (E_RNA) where: Base-Base interactions energy: -56.545 where: short stacking energy: -54.621 Base-Backbone interact. energy: -0.780 local terms energy: -70.731672 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -5.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -407.023854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.023854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.023854 (E_RNA) where: Base-Base interactions energy: -269.723 where: short stacking energy: -128.533 Base-Backbone interact. energy: -0.001 local terms energy: -137.299875 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -394.277713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.277713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.277713 (E_RNA) where: Base-Base interactions energy: -266.856 where: short stacking energy: -128.852 Base-Backbone interact. energy: -0.002 local terms energy: -127.419523 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -18.561 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: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -390.736651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.736651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.736651 (E_RNA) where: Base-Base interactions energy: -268.102 where: short stacking energy: -120.899 Base-Backbone interact. energy: -0.813 local terms energy: -121.821288 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -354.917464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.917464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.917464 (E_RNA) where: Base-Base interactions energy: -230.511 where: short stacking energy: -109.585 Base-Backbone interact. energy: -0.031 local terms energy: -124.375123 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -371.414266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.414266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.414266 (E_RNA) where: Base-Base interactions energy: -253.248 where: short stacking energy: -124.782 Base-Backbone interact. energy: -0.007 local terms energy: -118.159579 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -33.541 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: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -313.292589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.292589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.292589 (E_RNA) where: Base-Base interactions energy: -202.204 where: short stacking energy: -99.632 Base-Backbone interact. energy: -0.192 local terms energy: -110.896700 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -26.333 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: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -305.963925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.963925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.963925 (E_RNA) where: Base-Base interactions energy: -215.994 where: short stacking energy: -95.970 Base-Backbone interact. energy: -0.436 local terms energy: -89.533501 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -25.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -225.253527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.253527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.253527 (E_RNA) where: Base-Base interactions energy: -142.834 where: short stacking energy: -70.932 Base-Backbone interact. energy: 0.362 local terms energy: -82.782119 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -14.641 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: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -220.092207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.092207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.092207 (E_RNA) where: Base-Base interactions energy: -133.825 where: short stacking energy: -61.960 Base-Backbone interact. energy: 0.591 local terms energy: -86.858458 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -10.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -131.375724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.375724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.375724 (E_RNA) where: Base-Base interactions energy: -71.869 where: short stacking energy: -66.074 Base-Backbone interact. energy: 0.826 local terms energy: -60.332561 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -11.297 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -2.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -398.912971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.912971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.912971 (E_RNA) where: Base-Base interactions energy: -269.818 where: short stacking energy: -129.549 Base-Backbone interact. energy: -0.313 local terms energy: -128.782467 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -401.786078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.786078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.786078 (E_RNA) where: Base-Base interactions energy: -274.581 where: short stacking energy: -131.324 Base-Backbone interact. energy: 0.234 local terms energy: -127.439096 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -36.194 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: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -385.881984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.881984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.881984 (E_RNA) where: Base-Base interactions energy: -267.981 where: short stacking energy: -133.258 Base-Backbone interact. energy: -0.788 local terms energy: -117.112611 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -16.418 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: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -374.135460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.135460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.135460 (E_RNA) where: Base-Base interactions energy: -253.365 where: short stacking energy: -121.849 Base-Backbone interact. energy: -0.009 local terms energy: -120.761298 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -16.230 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: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -358.107731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.107731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.107731 (E_RNA) where: Base-Base interactions energy: -236.654 where: short stacking energy: -120.489 Base-Backbone interact. energy: -0.050 local terms energy: -121.403751 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -340.334801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.334801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.334801 (E_RNA) where: Base-Base interactions energy: -230.278 where: short stacking energy: -105.834 Base-Backbone interact. energy: -0.625 local terms energy: -109.431966 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -27.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -336.763408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.763408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.763408 (E_RNA) where: Base-Base interactions energy: -238.163 where: short stacking energy: -122.677 Base-Backbone interact. energy: -0.079 local terms energy: -98.520581 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -6.994 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: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -221.915923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.915923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.915923 (E_RNA) where: Base-Base interactions energy: -124.436 where: short stacking energy: -75.759 Base-Backbone interact. energy: -0.207 local terms energy: -97.273239 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -13.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -213.572108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.572108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.572108 (E_RNA) where: Base-Base interactions energy: -135.362 where: short stacking energy: -70.650 Base-Backbone interact. energy: 2.886 local terms energy: -81.096148 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -14.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -116.831617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.831617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.831617 (E_RNA) where: Base-Base interactions energy: -56.893 where: short stacking energy: -45.048 Base-Backbone interact. energy: -1.091 local terms energy: -58.847828 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: 10.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -402.608668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.608668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.608668 (E_RNA) where: Base-Base interactions energy: -275.544 where: short stacking energy: -124.863 Base-Backbone interact. energy: -0.044 local terms energy: -127.020539 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -389.641292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.641292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.641292 (E_RNA) where: Base-Base interactions energy: -265.159 where: short stacking energy: -118.774 Base-Backbone interact. energy: -0.029 local terms energy: -124.453437 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -34.126 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: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -395.249423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.249423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.249423 (E_RNA) where: Base-Base interactions energy: -275.372 where: short stacking energy: -124.139 Base-Backbone interact. energy: -0.867 local terms energy: -119.010558 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -32.616 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: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -390.853136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.853136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.853136 (E_RNA) where: Base-Base interactions energy: -268.936 where: short stacking energy: -127.333 Base-Backbone interact. energy: -0.009 local terms energy: -121.907801 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -34.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -350.865025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.865025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.865025 (E_RNA) where: Base-Base interactions energy: -236.827 where: short stacking energy: -115.717 Base-Backbone interact. energy: -0.934 local terms energy: -113.104228 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -33.996 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: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -347.665642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.665642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.665642 (E_RNA) where: Base-Base interactions energy: -230.327 where: short stacking energy: -117.122 Base-Backbone interact. energy: -0.162 local terms energy: -117.176677 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -331.698413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.698413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.698413 (E_RNA) where: Base-Base interactions energy: -220.662 where: short stacking energy: -102.761 Base-Backbone interact. energy: -0.153 local terms energy: -110.882969 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -18.861 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: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -221.564901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.564901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.564901 (E_RNA) where: Base-Base interactions energy: -124.401 where: short stacking energy: -67.999 Base-Backbone interact. energy: 0.214 local terms energy: -97.378006 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -14.628 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: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -224.589124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.589124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.589124 (E_RNA) where: Base-Base interactions energy: -133.808 where: short stacking energy: -71.660 Base-Backbone interact. energy: -0.216 local terms energy: -90.565720 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -11.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -119.893011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.893011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.893011 (E_RNA) where: Base-Base interactions energy: -36.590 where: short stacking energy: -31.888 Base-Backbone interact. energy: -0.316 local terms energy: -82.987028 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -5.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -401.245345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.245345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.245345 (E_RNA) where: Base-Base interactions energy: -270.133 where: short stacking energy: -133.402 Base-Backbone interact. energy: -0.419 local terms energy: -130.693189 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -408.786585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.786585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.786585 (E_RNA) where: Base-Base interactions energy: -284.121 where: short stacking energy: -126.004 Base-Backbone interact. energy: -0.412 local terms energy: -124.253963 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -31.850 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: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -401.174004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.174004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.174004 (E_RNA) where: Base-Base interactions energy: -272.434 where: short stacking energy: -132.574 Base-Backbone interact. energy: -1.450 local terms energy: -127.289998 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -30.159 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: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -385.909657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.909657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.909657 (E_RNA) where: Base-Base interactions energy: -262.859 where: short stacking energy: -121.851 Base-Backbone interact. energy: -0.942 local terms energy: -122.108948 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -18.391 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: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -342.088334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.088334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.088334 (E_RNA) where: Base-Base interactions energy: -225.808 where: short stacking energy: -107.378 Base-Backbone interact. energy: -0.196 local terms energy: -116.084229 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -29.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -351.485429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.485429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.485429 (E_RNA) where: Base-Base interactions energy: -241.127 where: short stacking energy: -105.171 Base-Backbone interact. energy: 1.007 local terms energy: -111.365050 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -321.654304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.654304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.654304 (E_RNA) where: Base-Base interactions energy: -214.863 where: short stacking energy: -99.426 Base-Backbone interact. energy: -0.180 local terms energy: -106.611338 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -258.642834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.642834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.642834 (E_RNA) where: Base-Base interactions energy: -161.129 where: short stacking energy: -75.050 Base-Backbone interact. energy: 0.687 local terms energy: -98.200153 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -15.293 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: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -201.103188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.103188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.103188 (E_RNA) where: Base-Base interactions energy: -123.795 where: short stacking energy: -73.262 Base-Backbone interact. energy: -0.404 local terms energy: -76.903874 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -10.467 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -4.786 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: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -118.043000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.043000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.043000 (E_RNA) where: Base-Base interactions energy: -41.644 where: short stacking energy: -35.914 Base-Backbone interact. energy: -0.708 local terms energy: -75.690597 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -4.948 tors. eta vs tors. theta energy: -1.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -407.990049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.990049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.990049 (E_RNA) where: Base-Base interactions energy: -272.661 where: short stacking energy: -125.605 Base-Backbone interact. energy: -0.066 local terms energy: -135.262890 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -40.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -401.745653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.745653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.745653 (E_RNA) where: Base-Base interactions energy: -289.953 where: short stacking energy: -126.731 Base-Backbone interact. energy: -0.899 local terms energy: -110.893105 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -30.479 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: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -393.137164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.137164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.137164 (E_RNA) where: Base-Base interactions energy: -265.413 where: short stacking energy: -116.450 Base-Backbone interact. energy: -0.162 local terms energy: -127.561775 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -34.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -380.720650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.720650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.720650 (E_RNA) where: Base-Base interactions energy: -255.370 where: short stacking energy: -120.185 Base-Backbone interact. energy: -0.044 local terms energy: -125.306741 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -19.229 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: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -353.349536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.349536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.349536 (E_RNA) where: Base-Base interactions energy: -233.833 where: short stacking energy: -104.429 Base-Backbone interact. energy: -0.069 local terms energy: -119.447193 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -30.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -317.545419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.545419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.545419 (E_RNA) where: Base-Base interactions energy: -211.816 where: short stacking energy: -96.886 Base-Backbone interact. energy: -0.675 local terms energy: -105.053869 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -23.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -331.497072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.497072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.497072 (E_RNA) where: Base-Base interactions energy: -228.316 where: short stacking energy: -106.990 Base-Backbone interact. energy: -0.088 local terms energy: -103.093313 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -23.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -246.349467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.349467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.349467 (E_RNA) where: Base-Base interactions energy: -165.736 where: short stacking energy: -75.087 Base-Backbone interact. energy: -0.346 local terms energy: -80.267298 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -13.604 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: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -165.231931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.231931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.231931 (E_RNA) where: Base-Base interactions energy: -90.710 where: short stacking energy: -54.613 Base-Backbone interact. energy: -1.217 local terms energy: -73.305288 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -6.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -113.219221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.219221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.219221 (E_RNA) where: Base-Base interactions energy: -46.017 where: short stacking energy: -43.865 Base-Backbone interact. energy: -1.027 local terms energy: -66.174780 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -1.160 tors. eta vs tors. theta energy: -6.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -404.164217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.164217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.164217 (E_RNA) where: Base-Base interactions energy: -278.568 where: short stacking energy: -130.265 Base-Backbone interact. energy: -0.008 local terms energy: -125.587878 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -36.996 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: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -398.984504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.984504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.984504 (E_RNA) where: Base-Base interactions energy: -277.242 where: short stacking energy: -125.547 Base-Backbone interact. energy: -0.189 local terms energy: -121.553332 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -33.845 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: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -398.140260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.140260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.140260 (E_RNA) where: Base-Base interactions energy: -277.774 where: short stacking energy: -130.606 Base-Backbone interact. energy: -0.003 local terms energy: -120.362707 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -367.246411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.246411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.246411 (E_RNA) where: Base-Base interactions energy: -242.134 where: short stacking energy: -118.710 Base-Backbone interact. energy: -0.432 local terms energy: -124.680875 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -33.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -355.439950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.439950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.439950 (E_RNA) where: Base-Base interactions energy: -236.902 where: short stacking energy: -116.539 Base-Backbone interact. energy: -0.016 local terms energy: -118.521853 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -33.859 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: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -330.471755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.471755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.471755 (E_RNA) where: Base-Base interactions energy: -214.971 where: short stacking energy: -108.529 Base-Backbone interact. energy: -0.004 local terms energy: -115.496725 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -29.598 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: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -292.024710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.024710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.024710 (E_RNA) where: Base-Base interactions energy: -191.037 where: short stacking energy: -98.612 Base-Backbone interact. energy: 0.390 local terms energy: -101.377570 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -24.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -232.957033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.957033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.957033 (E_RNA) where: Base-Base interactions energy: -138.134 where: short stacking energy: -65.872 Base-Backbone interact. energy: -0.420 local terms energy: -94.402704 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -16.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -130.587026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.587026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.587026 (E_RNA) where: Base-Base interactions energy: -59.186 where: short stacking energy: -38.364 Base-Backbone interact. energy: -0.040 local terms energy: -71.360636 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -18.543 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: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -133.561771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.561771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.561771 (E_RNA) where: Base-Base interactions energy: -46.054 where: short stacking energy: -46.054 Base-Backbone interact. energy: -0.097 local terms energy: -87.410743 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -9.074 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: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -403.668540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.668540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.668540 (E_RNA) where: Base-Base interactions energy: -277.704 where: short stacking energy: -116.024 Base-Backbone interact. energy: -0.588 local terms energy: -125.376750 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -30.909 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: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -403.391236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.391236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.391236 (E_RNA) where: Base-Base interactions energy: -272.837 where: short stacking energy: -134.346 Base-Backbone interact. energy: -0.633 local terms energy: -129.921520 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -41.220 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: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -398.918622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.918622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.918622 (E_RNA) where: Base-Base interactions energy: -277.420 where: short stacking energy: -130.947 Base-Backbone interact. energy: -0.266 local terms energy: -121.233173 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -14.613 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: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -371.565805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.565805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.565805 (E_RNA) where: Base-Base interactions energy: -250.210 where: short stacking energy: -105.605 Base-Backbone interact. energy: -0.150 local terms energy: -121.205420 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -29.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -361.880487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.880487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.880487 (E_RNA) where: Base-Base interactions energy: -236.026 where: short stacking energy: -109.975 Base-Backbone interact. energy: 0.961 local terms energy: -126.815424 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -31.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -321.835548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.835548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.835548 (E_RNA) where: Base-Base interactions energy: -223.345 where: short stacking energy: -99.535 Base-Backbone interact. energy: -0.104 local terms energy: -98.386241 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -25.101 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: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -286.539814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.539814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.539814 (E_RNA) where: Base-Base interactions energy: -182.327 where: short stacking energy: -88.217 Base-Backbone interact. energy: -1.013 local terms energy: -103.200027 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -22.849 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: 374 Temperature: 1.250000 Total energy: -241.745907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.745907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.745907 (E_RNA) where: Base-Base interactions energy: -145.799 where: short stacking energy: -68.135 Base-Backbone interact. energy: -1.381 local terms energy: -94.565715 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -12.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -138.282859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.282859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.282859 (E_RNA) where: Base-Base interactions energy: -63.882 where: short stacking energy: -43.979 Base-Backbone interact. energy: -1.056 local terms energy: -73.344658 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -126.291307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.291307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.291307 (E_RNA) where: Base-Base interactions energy: -57.167 where: short stacking energy: -50.754 Base-Backbone interact. energy: -0.339 local terms energy: -68.785148 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -6.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -407.593480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.593480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.593480 (E_RNA) where: Base-Base interactions energy: -283.774 where: short stacking energy: -129.467 Base-Backbone interact. energy: -0.338 local terms energy: -123.480676 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -35.342 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: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -402.902197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.902197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.902197 (E_RNA) where: Base-Base interactions energy: -280.264 where: short stacking energy: -122.783 Base-Backbone interact. energy: -0.392 local terms energy: -122.246226 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -384.347679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.347679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.347679 (E_RNA) where: Base-Base interactions energy: -270.750 where: short stacking energy: -131.119 Base-Backbone interact. energy: -1.277 local terms energy: -112.320372 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -28.652 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: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -380.042523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.042523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.042523 (E_RNA) where: Base-Base interactions energy: -245.494 where: short stacking energy: -112.437 Base-Backbone interact. energy: -1.042 local terms energy: -133.506253 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -352.860267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.860267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.860267 (E_RNA) where: Base-Base interactions energy: -237.406 where: short stacking energy: -125.346 Base-Backbone interact. energy: -0.290 local terms energy: -115.165026 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -35.647 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: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -342.798133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.798133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.798133 (E_RNA) where: Base-Base interactions energy: -227.732 where: short stacking energy: -112.009 Base-Backbone interact. energy: -0.199 local terms energy: -114.866318 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -301.107830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.107830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.107830 (E_RNA) where: Base-Base interactions energy: -200.571 where: short stacking energy: -99.119 Base-Backbone interact. energy: 0.581 local terms energy: -101.117578 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -21.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -239.793427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.793427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.793427 (E_RNA) where: Base-Base interactions energy: -140.266 where: short stacking energy: -66.028 Base-Backbone interact. energy: -0.104 local terms energy: -99.422993 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -13.263 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: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -159.079081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.079081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.079081 (E_RNA) where: Base-Base interactions energy: -80.415 where: short stacking energy: -50.631 Base-Backbone interact. energy: -0.636 local terms energy: -78.027616 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -8.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -125.544087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.544087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.544087 (E_RNA) where: Base-Base interactions energy: -54.860 where: short stacking energy: -44.440 Base-Backbone interact. energy: -0.314 local terms energy: -70.370617 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -4.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -407.487968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.487968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.487968 (E_RNA) where: Base-Base interactions energy: -273.748 where: short stacking energy: -126.977 Base-Backbone interact. energy: -0.073 local terms energy: -133.667320 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -408.144807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.144807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.144807 (E_RNA) where: Base-Base interactions energy: -276.452 where: short stacking energy: -131.784 Base-Backbone interact. energy: -0.337 local terms energy: -131.355620 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -32.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -402.330193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.330193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.330193 (E_RNA) where: Base-Base interactions energy: -274.650 where: short stacking energy: -123.845 Base-Backbone interact. energy: -0.148 local terms energy: -127.531954 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -32.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -370.315612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.315612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.315612 (E_RNA) where: Base-Base interactions energy: -252.739 where: short stacking energy: -117.035 Base-Backbone interact. energy: -0.084 local terms energy: -117.492398 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -27.727 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: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -343.440641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.440641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.440641 (E_RNA) where: Base-Base interactions energy: -232.371 where: short stacking energy: -107.250 Base-Backbone interact. energy: 2.579 local terms energy: -113.649251 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -23.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -301.457409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.457409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.457409 (E_RNA) where: Base-Base interactions energy: -197.156 where: short stacking energy: -90.493 Base-Backbone interact. energy: -1.257 local terms energy: -103.043483 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -18.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -328.628996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.628996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.628996 (E_RNA) where: Base-Base interactions energy: -223.638 where: short stacking energy: -112.320 Base-Backbone interact. energy: -0.073 local terms energy: -104.917263 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -4.133 tors. eta vs tors. theta energy: -33.936 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: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -228.155072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.155072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.155072 (E_RNA) where: Base-Base interactions energy: -133.715 where: short stacking energy: -65.980 Base-Backbone interact. energy: 1.213 local terms energy: -95.652815 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -11.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -128.879641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.879641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.879641 (E_RNA) where: Base-Base interactions energy: -59.421 where: short stacking energy: -51.625 Base-Backbone interact. energy: -0.617 local terms energy: -68.842114 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: 4.122 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: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -112.888798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.888798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.888798 (E_RNA) where: Base-Base interactions energy: -47.634 where: short stacking energy: -35.926 Base-Backbone interact. energy: -0.362 local terms energy: -64.893133 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -9.765 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: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -410.858971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.858971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.858971 (E_RNA) where: Base-Base interactions energy: -279.453 where: short stacking energy: -124.352 Base-Backbone interact. energy: -0.105 local terms energy: -131.300887 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -38.120 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: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -403.349953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.349953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.349953 (E_RNA) where: Base-Base interactions energy: -274.733 where: short stacking energy: -121.532 Base-Backbone interact. energy: -1.182 local terms energy: -127.434319 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -33.918 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: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -389.548030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.548030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.548030 (E_RNA) where: Base-Base interactions energy: -272.316 where: short stacking energy: -127.839 Base-Backbone interact. energy: -0.841 local terms energy: -116.391180 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -30.425 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: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -377.799759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.799759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.799759 (E_RNA) where: Base-Base interactions energy: -257.964 where: short stacking energy: -120.747 Base-Backbone interact. energy: -0.099 local terms energy: -119.737013 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -18.296 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: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -352.942017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.942017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.942017 (E_RNA) where: Base-Base interactions energy: -234.986 where: short stacking energy: -118.270 Base-Backbone interact. energy: -0.533 local terms energy: -117.423572 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -25.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -318.158313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.158313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.158313 (E_RNA) where: Base-Base interactions energy: -214.272 where: short stacking energy: -92.240 Base-Backbone interact. energy: -0.907 local terms energy: -102.979350 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -23.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -282.785016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.785016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.785016 (E_RNA) where: Base-Base interactions energy: -180.597 where: short stacking energy: -81.225 Base-Backbone interact. energy: -0.947 local terms energy: -101.240894 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -24.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -239.968613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.968613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.968613 (E_RNA) where: Base-Base interactions energy: -158.013 where: short stacking energy: -72.168 Base-Backbone interact. energy: -0.729 local terms energy: -81.227121 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -16.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -140.138575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.138575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.138575 (E_RNA) where: Base-Base interactions energy: -60.026 where: short stacking energy: -56.773 Base-Backbone interact. energy: -0.081 local terms energy: -80.031159 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -12.714 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: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -136.877859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.877859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.877859 (E_RNA) where: Base-Base interactions energy: -48.382 where: short stacking energy: -45.658 Base-Backbone interact. energy: -0.040 local terms energy: -88.455915 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -13.760 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: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -407.032284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.032284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.032284 (E_RNA) where: Base-Base interactions energy: -272.662 where: short stacking energy: -118.549 Base-Backbone interact. energy: -0.077 local terms energy: -134.293214 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -406.210891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.210891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.210891 (E_RNA) where: Base-Base interactions energy: -279.464 where: short stacking energy: -132.792 Base-Backbone interact. energy: -0.426 local terms energy: -126.320361 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -16.955 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: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -393.003789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.003789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.003789 (E_RNA) where: Base-Base interactions energy: -261.672 where: short stacking energy: -117.682 Base-Backbone interact. energy: -0.001 local terms energy: -131.331021 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -36.587 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: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -380.904214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.904214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.904214 (E_RNA) where: Base-Base interactions energy: -258.310 where: short stacking energy: -119.098 Base-Backbone interact. energy: -0.004 local terms energy: -122.590721 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -32.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -354.669868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.669868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.669868 (E_RNA) where: Base-Base interactions energy: -232.246 where: short stacking energy: -110.620 Base-Backbone interact. energy: -0.555 local terms energy: -121.868113 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -19.088 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: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -328.359442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.359442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.359442 (E_RNA) where: Base-Base interactions energy: -226.974 where: short stacking energy: -103.555 Base-Backbone interact. energy: -0.105 local terms energy: -101.279721 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -27.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -291.761825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.761825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.761825 (E_RNA) where: Base-Base interactions energy: -174.462 where: short stacking energy: -91.751 Base-Backbone interact. energy: -0.996 local terms energy: -116.303088 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -18.940 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: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -225.787826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.787826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.787826 (E_RNA) where: Base-Base interactions energy: -132.322 where: short stacking energy: -69.777 Base-Backbone interact. energy: -0.725 local terms energy: -92.741135 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -14.980 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: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -136.763033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.763033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.763033 (E_RNA) where: Base-Base interactions energy: -62.852 where: short stacking energy: -56.690 Base-Backbone interact. energy: -0.585 local terms energy: -73.326034 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -8.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -113.594615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.594615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.594615 (E_RNA) where: Base-Base interactions energy: -33.585 where: short stacking energy: -31.500 Base-Backbone interact. energy: 1.153 local terms energy: -81.162387 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -11.096 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: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -407.464564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.464564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.464564 (E_RNA) where: Base-Base interactions energy: -276.170 where: short stacking energy: -125.282 Base-Backbone interact. energy: -0.205 local terms energy: -131.089979 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -36.435 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: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -395.555793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.555793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.555793 (E_RNA) where: Base-Base interactions energy: -263.766 where: short stacking energy: -125.840 Base-Backbone interact. energy: -0.752 local terms energy: -131.037827 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -20.596 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: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -391.436883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.436883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.436883 (E_RNA) where: Base-Base interactions energy: -274.088 where: short stacking energy: -120.123 Base-Backbone interact. energy: -0.366 local terms energy: -116.983358 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -29.967 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: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -387.737403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.737403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.737403 (E_RNA) where: Base-Base interactions energy: -270.256 where: short stacking energy: -119.512 Base-Backbone interact. energy: 0.298 local terms energy: -117.779332 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -30.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -355.061649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.061649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.061649 (E_RNA) where: Base-Base interactions energy: -241.105 where: short stacking energy: -108.202 Base-Backbone interact. energy: -0.003 local terms energy: -113.954022 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -30.849 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: 379 Temperature: 1.150000 Total energy: -326.446165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.446165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.446165 (E_RNA) where: Base-Base interactions energy: -214.263 where: short stacking energy: -98.618 Base-Backbone interact. energy: -1.212 local terms energy: -110.970616 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -25.566 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: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -245.724371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.724371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.724371 (E_RNA) where: Base-Base interactions energy: -160.920 where: short stacking energy: -66.084 Base-Backbone interact. energy: 0.838 local terms energy: -85.642815 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -11.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -232.010811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.010811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.010811 (E_RNA) where: Base-Base interactions energy: -134.128 where: short stacking energy: -74.764 Base-Backbone interact. energy: -0.857 local terms energy: -97.025707 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -17.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -127.443463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.443463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.443463 (E_RNA) where: Base-Base interactions energy: -52.037 where: short stacking energy: -32.789 Base-Backbone interact. energy: -0.971 local terms energy: -74.435386 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -5.869 tors. eta vs tors. theta energy: -5.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -113.085883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.085883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.085883 (E_RNA) where: Base-Base interactions energy: -48.753 where: short stacking energy: -45.631 Base-Backbone interact. energy: -0.307 local terms energy: -64.025399 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -5.076 tors. eta vs tors. theta energy: 3.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -415.996204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.996204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.996204 (E_RNA) where: Base-Base interactions energy: -283.655 where: short stacking energy: -125.814 Base-Backbone interact. energy: -0.177 local terms energy: -132.164169 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -35.102 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: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -401.455749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.455749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.455749 (E_RNA) where: Base-Base interactions energy: -277.494 where: short stacking energy: -121.123 Base-Backbone interact. energy: -2.081 local terms energy: -121.881317 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -389.408989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.408989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.408989 (E_RNA) where: Base-Base interactions energy: -274.556 where: short stacking energy: -123.799 Base-Backbone interact. energy: 0.205 local terms energy: -115.058689 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -17.748 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: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -384.214971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.214971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.214971 (E_RNA) where: Base-Base interactions energy: -266.294 where: short stacking energy: -112.783 Base-Backbone interact. energy: -0.390 local terms energy: -117.530522 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -20.043 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: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -342.838367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.838367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.838367 (E_RNA) where: Base-Base interactions energy: -229.362 where: short stacking energy: -107.097 Base-Backbone interact. energy: -0.457 local terms energy: -113.019366 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -29.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -356.469725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.469725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.469725 (E_RNA) where: Base-Base interactions energy: -238.610 where: short stacking energy: -113.521 Base-Backbone interact. energy: -0.449 local terms energy: -117.411058 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -34.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -246.138694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.138694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.138694 (E_RNA) where: Base-Base interactions energy: -139.953 where: short stacking energy: -77.645 Base-Backbone interact. energy: -0.151 local terms energy: -106.035102 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -19.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -280.177112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.177112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.177112 (E_RNA) where: Base-Base interactions energy: -182.509 where: short stacking energy: -87.728 Base-Backbone interact. energy: -0.110 local terms energy: -97.558610 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -13.228 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: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -131.676850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.676850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.676850 (E_RNA) where: Base-Base interactions energy: -46.007 where: short stacking energy: -46.003 Base-Backbone interact. energy: -1.026 local terms energy: -84.643861 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -2.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -124.242501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.242501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.242501 (E_RNA) where: Base-Base interactions energy: -44.415 where: short stacking energy: -34.956 Base-Backbone interact. energy: -0.223 local terms energy: -79.604183 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -6.825 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: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -417.869544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.869544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.869544 (E_RNA) where: Base-Base interactions energy: -292.322 where: short stacking energy: -126.385 Base-Backbone interact. energy: -1.364 local terms energy: -124.183354 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -20.156 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: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -405.793157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.793157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.793157 (E_RNA) where: Base-Base interactions energy: -278.964 where: short stacking energy: -116.566 Base-Backbone interact. energy: -1.083 local terms energy: -125.746537 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -37.390 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: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -392.772586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.772586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.772586 (E_RNA) where: Base-Base interactions energy: -268.699 where: short stacking energy: -121.564 Base-Backbone interact. energy: -0.771 local terms energy: -123.302165 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -33.669 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: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -396.363734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.363734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.363734 (E_RNA) where: Base-Base interactions energy: -270.197 where: short stacking energy: -130.666 Base-Backbone interact. energy: -0.415 local terms energy: -125.751236 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -36.553 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: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -348.541741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.541741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.541741 (E_RNA) where: Base-Base interactions energy: -232.430 where: short stacking energy: -110.611 Base-Backbone interact. energy: -0.127 local terms energy: -115.984310 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -33.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -347.423770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.423770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.423770 (E_RNA) where: Base-Base interactions energy: -231.007 where: short stacking energy: -108.116 Base-Backbone interact. energy: 0.082 local terms energy: -116.498530 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -257.587264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.587264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.587264 (E_RNA) where: Base-Base interactions energy: -160.143 where: short stacking energy: -91.213 Base-Backbone interact. energy: 0.458 local terms energy: -97.902762 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -16.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -301.138601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.138601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.138601 (E_RNA) where: Base-Base interactions energy: -199.806 where: short stacking energy: -89.101 Base-Backbone interact. energy: -0.804 local terms energy: -100.528668 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -23.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -129.097817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.097817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.097817 (E_RNA) where: Base-Base interactions energy: -60.028 where: short stacking energy: -46.976 Base-Backbone interact. energy: 0.084 local terms energy: -69.153784 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -3.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -135.129000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.129000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.129000 (E_RNA) where: Base-Base interactions energy: -68.447 where: short stacking energy: -52.883 Base-Backbone interact. energy: 0.031 local terms energy: -66.713503 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -1.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -401.892795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.892795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.892795 (E_RNA) where: Base-Base interactions energy: -268.786 where: short stacking energy: -131.936 Base-Backbone interact. energy: -0.903 local terms energy: -132.203385 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -409.950109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.950109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.950109 (E_RNA) where: Base-Base interactions energy: -284.230 where: short stacking energy: -135.560 Base-Backbone interact. energy: -1.062 local terms energy: -124.658490 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -34.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -398.071942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.071942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.071942 (E_RNA) where: Base-Base interactions energy: -268.083 where: short stacking energy: -117.905 Base-Backbone interact. energy: -2.086 local terms energy: -127.902989 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -37.726 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: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -391.926800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.926800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.926800 (E_RNA) where: Base-Base interactions energy: -265.621 where: short stacking energy: -117.168 Base-Backbone interact. energy: -0.013 local terms energy: -126.292513 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -38.588 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: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -354.098180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.098180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.098180 (E_RNA) where: Base-Base interactions energy: -228.965 where: short stacking energy: -111.660 Base-Backbone interact. energy: -0.071 local terms energy: -125.062710 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -32.168 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: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -342.431389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.431389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.431389 (E_RNA) where: Base-Base interactions energy: -225.824 where: short stacking energy: -108.892 Base-Backbone interact. energy: -0.039 local terms energy: -116.568632 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -28.745 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: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -270.897063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.897063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.897063 (E_RNA) where: Base-Base interactions energy: -170.620 where: short stacking energy: -84.393 Base-Backbone interact. energy: -0.134 local terms energy: -100.143132 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -23.139 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: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -261.034683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.034683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.034683 (E_RNA) where: Base-Base interactions energy: -166.990 where: short stacking energy: -74.760 Base-Backbone interact. energy: -0.043 local terms energy: -94.001788 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -23.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -145.735975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.735975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.735975 (E_RNA) where: Base-Base interactions energy: -69.257 where: short stacking energy: -60.684 Base-Backbone interact. energy: 1.520 local terms energy: -77.998977 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -3.186 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: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -126.311036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.311036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.311036 (E_RNA) where: Base-Base interactions energy: -53.200 where: short stacking energy: -46.108 Base-Backbone interact. energy: 2.735 local terms energy: -75.846224 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -4.551 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: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -404.789061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.789061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.789061 (E_RNA) where: Base-Base interactions energy: -274.779 where: short stacking energy: -134.743 Base-Backbone interact. energy: -1.653 local terms energy: -128.356683 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -35.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -408.283542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.283542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.283542 (E_RNA) where: Base-Base interactions energy: -272.959 where: short stacking energy: -135.487 Base-Backbone interact. energy: -0.126 local terms energy: -135.198317 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -393.271848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.271848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.271848 (E_RNA) where: Base-Base interactions energy: -263.527 where: short stacking energy: -124.550 Base-Backbone interact. energy: -0.001 local terms energy: -129.743894 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -349.956082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.956082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.956082 (E_RNA) where: Base-Base interactions energy: -233.936 where: short stacking energy: -115.180 Base-Backbone interact. energy: -0.647 local terms energy: -115.372810 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -30.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -395.735733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.735733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.735733 (E_RNA) where: Base-Base interactions energy: -268.164 where: short stacking energy: -127.007 Base-Backbone interact. energy: -1.894 local terms energy: -125.677822 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -37.159 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: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -359.987837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.987837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.987837 (E_RNA) where: Base-Base interactions energy: -242.253 where: short stacking energy: -118.508 Base-Backbone interact. energy: -0.876 local terms energy: -116.859548 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -30.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -324.452915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.452915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.452915 (E_RNA) where: Base-Base interactions energy: -212.389 where: short stacking energy: -111.099 Base-Backbone interact. energy: -0.024 local terms energy: -112.039156 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -30.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -243.879036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.879036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.879036 (E_RNA) where: Base-Base interactions energy: -158.685 where: short stacking energy: -67.311 Base-Backbone interact. energy: -0.712 local terms energy: -84.481395 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: -13.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -139.447551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.447551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.447551 (E_RNA) where: Base-Base interactions energy: -61.127 where: short stacking energy: -55.680 Base-Backbone interact. energy: 0.245 local terms energy: -78.565109 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -10.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -118.229319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.229319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.229319 (E_RNA) where: Base-Base interactions energy: -52.547 where: short stacking energy: -47.429 Base-Backbone interact. energy: -1.572 local terms energy: -64.110614 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -2.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -411.882334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.882334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.882334 (E_RNA) where: Base-Base interactions energy: -286.640 where: short stacking energy: -130.108 Base-Backbone interact. energy: 0.044 local terms energy: -125.286873 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -33.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -402.230944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.230944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.230944 (E_RNA) where: Base-Base interactions energy: -266.768 where: short stacking energy: -117.309 Base-Backbone interact. energy: -2.278 local terms energy: -133.185868 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -36.855 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: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -393.459893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.459893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.459893 (E_RNA) where: Base-Base interactions energy: -267.557 where: short stacking energy: -120.653 Base-Backbone interact. energy: -0.261 local terms energy: -125.642156 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -17.314 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: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -358.631100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.631100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.631100 (E_RNA) where: Base-Base interactions energy: -240.647 where: short stacking energy: -118.400 Base-Backbone interact. energy: -0.493 local terms energy: -117.491448 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -19.975 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: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -382.392877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.392877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.392877 (E_RNA) where: Base-Base interactions energy: -265.128 where: short stacking energy: -124.330 Base-Backbone interact. energy: -0.001 local terms energy: -117.264403 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -33.816 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: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -352.367361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.367361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.367361 (E_RNA) where: Base-Base interactions energy: -238.078 where: short stacking energy: -115.154 Base-Backbone interact. energy: -0.025 local terms energy: -114.264523 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -349.019526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.019526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.019526 (E_RNA) where: Base-Base interactions energy: -235.870 where: short stacking energy: -106.103 Base-Backbone interact. energy: -0.727 local terms energy: -112.423252 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -28.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -225.393164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.393164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.393164 (E_RNA) where: Base-Base interactions energy: -138.965 where: short stacking energy: -59.991 Base-Backbone interact. energy: -0.825 local terms energy: -85.603505 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -5.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -135.362391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.362391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.362391 (E_RNA) where: Base-Base interactions energy: -64.071 where: short stacking energy: -59.122 Base-Backbone interact. energy: -0.334 local terms energy: -70.957377 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: 2.020 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: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -117.209193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.209193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.209193 (E_RNA) where: Base-Base interactions energy: -48.420 where: short stacking energy: -47.418 Base-Backbone interact. energy: 0.035 local terms energy: -68.824902 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -0.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -421.096861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.096861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.096861 (E_RNA) where: Base-Base interactions energy: -297.454 where: short stacking energy: -129.895 Base-Backbone interact. energy: 0.363 local terms energy: -124.005612 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -31.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -405.460184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.460184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.460184 (E_RNA) where: Base-Base interactions energy: -285.418 where: short stacking energy: -125.456 Base-Backbone interact. energy: -1.330 local terms energy: -118.712231 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -397.703269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.703269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.703269 (E_RNA) where: Base-Base interactions energy: -267.811 where: short stacking energy: -116.926 Base-Backbone interact. energy: -1.096 local terms energy: -128.796249 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -33.690 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: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -376.157718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.157718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.157718 (E_RNA) where: Base-Base interactions energy: -243.216 where: short stacking energy: -129.932 Base-Backbone interact. energy: -1.021 local terms energy: -131.920499 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -349.720336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.720336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.720336 (E_RNA) where: Base-Base interactions energy: -230.828 where: short stacking energy: -109.274 Base-Backbone interact. energy: -0.142 local terms energy: -118.750076 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -29.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -339.995569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.995569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.995569 (E_RNA) where: Base-Base interactions energy: -234.007 where: short stacking energy: -112.011 Base-Backbone interact. energy: -0.002 local terms energy: -105.986844 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -29.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -318.243681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.243681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.243681 (E_RNA) where: Base-Base interactions energy: -207.490 where: short stacking energy: -108.346 Base-Backbone interact. energy: -0.017 local terms energy: -110.736373 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -27.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -224.712472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.712472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.712472 (E_RNA) where: Base-Base interactions energy: -141.726 where: short stacking energy: -73.122 Base-Backbone interact. energy: -0.639 local terms energy: -82.347766 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -8.962 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: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -150.034658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.034658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.034658 (E_RNA) where: Base-Base interactions energy: -69.311 where: short stacking energy: -48.997 Base-Backbone interact. energy: 0.611 local terms energy: -81.334413 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -5.907 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: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -115.425410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.425410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.425410 (E_RNA) where: Base-Base interactions energy: -62.874 where: short stacking energy: -45.990 Base-Backbone interact. energy: 1.346 local terms energy: -53.897299 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -13.808 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: 3.317 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: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -410.592088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.592088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.592088 (E_RNA) where: Base-Base interactions energy: -276.505 where: short stacking energy: -128.922 Base-Backbone interact. energy: -0.097 local terms energy: -133.990583 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -396.652617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.652617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.652617 (E_RNA) where: Base-Base interactions energy: -273.482 where: short stacking energy: -129.364 Base-Backbone interact. energy: -0.489 local terms energy: -122.681846 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -373.626261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.626261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.626261 (E_RNA) where: Base-Base interactions energy: -258.811 where: short stacking energy: -116.452 Base-Backbone interact. energy: -0.158 local terms energy: -114.657721 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -29.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -387.356650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.356650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.356650 (E_RNA) where: Base-Base interactions energy: -271.258 where: short stacking energy: -129.449 Base-Backbone interact. energy: -0.246 local terms energy: -115.852865 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -34.392 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: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -343.923702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.923702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.923702 (E_RNA) where: Base-Base interactions energy: -233.598 where: short stacking energy: -98.651 Base-Backbone interact. energy: -0.193 local terms energy: -110.133073 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -26.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -340.889787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.889787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.889787 (E_RNA) where: Base-Base interactions energy: -231.357 where: short stacking energy: -102.727 Base-Backbone interact. energy: -0.193 local terms energy: -109.339562 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -18.223 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: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -350.619214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.619214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.619214 (E_RNA) where: Base-Base interactions energy: -242.506 where: short stacking energy: -120.385 Base-Backbone interact. energy: -0.351 local terms energy: -107.762358 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -29.633 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: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -216.495798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.495798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.495798 (E_RNA) where: Base-Base interactions energy: -129.098 where: short stacking energy: -69.219 Base-Backbone interact. energy: -0.845 local terms energy: -86.552966 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -9.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -139.013019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.013019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.013019 (E_RNA) where: Base-Base interactions energy: -53.441 where: short stacking energy: -43.892 Base-Backbone interact. energy: -0.099 local terms energy: -85.472305 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -6.434 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: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -124.282258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.282258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.282258 (E_RNA) where: Base-Base interactions energy: -61.642 where: short stacking energy: -50.575 Base-Backbone interact. energy: 2.477 local terms energy: -65.117103 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -2.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -404.383439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.383439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.383439 (E_RNA) where: Base-Base interactions energy: -279.166 where: short stacking energy: -124.371 Base-Backbone interact. energy: -2.353 local terms energy: -122.864188 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -38.516 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: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -394.106633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.106633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.106633 (E_RNA) where: Base-Base interactions energy: -266.921 where: short stacking energy: -112.586 Base-Backbone interact. energy: -2.358 local terms energy: -124.828197 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -18.359 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: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -400.399928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.399928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.399928 (E_RNA) where: Base-Base interactions energy: -276.962 where: short stacking energy: -122.874 Base-Backbone interact. energy: -0.102 local terms energy: -123.336471 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -384.929342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.929342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.929342 (E_RNA) where: Base-Base interactions energy: -263.469 where: short stacking energy: -135.122 Base-Backbone interact. energy: -0.154 local terms energy: -121.305987 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -352.572197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.572197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.572197 (E_RNA) where: Base-Base interactions energy: -238.392 where: short stacking energy: -113.883 Base-Backbone interact. energy: -0.139 local terms energy: -114.040797 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -15.288 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: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -343.579988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.579988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.579988 (E_RNA) where: Base-Base interactions energy: -221.388 where: short stacking energy: -111.219 Base-Backbone interact. energy: -0.294 local terms energy: -121.897342 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -28.863 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: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -328.646626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.646626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.646626 (E_RNA) where: Base-Base interactions energy: -228.800 where: short stacking energy: -106.822 Base-Backbone interact. energy: -0.023 local terms energy: -99.824089 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -24.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -226.994798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.994798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.994798 (E_RNA) where: Base-Base interactions energy: -144.456 where: short stacking energy: -71.620 Base-Backbone interact. energy: -0.819 local terms energy: -81.719503 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -11.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -138.898372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.898372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.898372 (E_RNA) where: Base-Base interactions energy: -60.358 where: short stacking energy: -48.781 Base-Backbone interact. energy: -0.184 local terms energy: -78.356750 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -2.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -119.616010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.616010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.616010 (E_RNA) where: Base-Base interactions energy: -54.590 where: short stacking energy: -49.376 Base-Backbone interact. energy: 0.728 local terms energy: -65.754030 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -8.432 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: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -416.286449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.286449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.286449 (E_RNA) where: Base-Base interactions energy: -279.384 where: short stacking energy: -132.173 Base-Backbone interact. energy: -0.003 local terms energy: -136.899570 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -400.180463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.180463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.180463 (E_RNA) where: Base-Base interactions energy: -271.403 where: short stacking energy: -130.287 Base-Backbone interact. energy: -0.058 local terms energy: -128.720317 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -37.055 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: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -400.719057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.719057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.719057 (E_RNA) where: Base-Base interactions energy: -269.405 where: short stacking energy: -129.174 Base-Backbone interact. energy: -0.612 local terms energy: -130.701890 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -393.138592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.138592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.138592 (E_RNA) where: Base-Base interactions energy: -262.994 where: short stacking energy: -116.174 Base-Backbone interact. energy: -1.580 local terms energy: -128.564767 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -353.515879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.515879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.515879 (E_RNA) where: Base-Base interactions energy: -238.503 where: short stacking energy: -118.067 Base-Backbone interact. energy: 1.928 local terms energy: -116.941006 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -15.410 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: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -334.449499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.449499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.449499 (E_RNA) where: Base-Base interactions energy: -219.405 where: short stacking energy: -101.785 Base-Backbone interact. energy: -1.307 local terms energy: -113.737060 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -30.234 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: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -235.654551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.654551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.654551 (E_RNA) where: Base-Base interactions energy: -135.412 where: short stacking energy: -57.467 Base-Backbone interact. energy: -0.190 local terms energy: -100.051997 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -9.713 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: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -323.276776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.276776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.276776 (E_RNA) where: Base-Base interactions energy: -218.324 where: short stacking energy: -94.040 Base-Backbone interact. energy: -0.254 local terms energy: -104.697960 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -27.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -132.612895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.612895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.612895 (E_RNA) where: Base-Base interactions energy: -51.070 where: short stacking energy: -47.761 Base-Backbone interact. energy: -0.987 local terms energy: -80.556243 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -6.858 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: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -114.781396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.781396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.781396 (E_RNA) where: Base-Base interactions energy: -36.799 where: short stacking energy: -34.306 Base-Backbone interact. energy: -0.790 local terms energy: -77.192674 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -14.612 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: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -409.105750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.105750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.105750 (E_RNA) where: Base-Base interactions energy: -272.635 where: short stacking energy: -135.296 Base-Backbone interact. energy: -0.270 local terms energy: -136.200826 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -19.698 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: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -404.752572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.752572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.752572 (E_RNA) where: Base-Base interactions energy: -277.382 where: short stacking energy: -131.870 Base-Backbone interact. energy: -0.495 local terms energy: -126.875948 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -15.707 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: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -407.154350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.154350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.154350 (E_RNA) where: Base-Base interactions energy: -283.465 where: short stacking energy: -130.136 Base-Backbone interact. energy: -0.501 local terms energy: -123.189069 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -35.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -373.026121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.026121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.026121 (E_RNA) where: Base-Base interactions energy: -256.146 where: short stacking energy: -124.869 Base-Backbone interact. energy: -0.074 local terms energy: -116.805861 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -35.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -354.212355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.212355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.212355 (E_RNA) where: Base-Base interactions energy: -241.301 where: short stacking energy: -115.491 Base-Backbone interact. energy: 0.953 local terms energy: -113.864506 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -30.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -329.607508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.607508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.607508 (E_RNA) where: Base-Base interactions energy: -206.035 where: short stacking energy: -100.866 Base-Backbone interact. energy: -0.144 local terms energy: -123.428014 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -32.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -248.133110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.133110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.133110 (E_RNA) where: Base-Base interactions energy: -156.013 where: short stacking energy: -69.958 Base-Backbone interact. energy: -0.067 local terms energy: -92.053192 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -12.254 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: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -306.047004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.047004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.047004 (E_RNA) where: Base-Base interactions energy: -213.705 where: short stacking energy: -93.802 Base-Backbone interact. energy: -0.025 local terms energy: -92.316840 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -19.865 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: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -139.656980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.656980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.656980 (E_RNA) where: Base-Base interactions energy: -61.761 where: short stacking energy: -50.416 Base-Backbone interact. energy: 0.759 local terms energy: -78.655426 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -7.521 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: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -135.444877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.444877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.444877 (E_RNA) where: Base-Base interactions energy: -56.098 where: short stacking energy: -54.017 Base-Backbone interact. energy: -0.331 local terms energy: -79.016077 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -12.797 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -13.335 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: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -422.766134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.766134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.766134 (E_RNA) where: Base-Base interactions energy: -284.679 where: short stacking energy: -136.368 Base-Backbone interact. energy: -0.399 local terms energy: -137.688826 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -41.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -409.566288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.566288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.566288 (E_RNA) where: Base-Base interactions energy: -277.555 where: short stacking energy: -124.893 Base-Backbone interact. energy: -0.281 local terms energy: -131.730715 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -31.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -402.787831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.787831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.787831 (E_RNA) where: Base-Base interactions energy: -276.726 where: short stacking energy: -134.967 Base-Backbone interact. energy: -0.847 local terms energy: -125.214974 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -372.677826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.677826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.677826 (E_RNA) where: Base-Base interactions energy: -245.744 where: short stacking energy: -116.613 Base-Backbone interact. energy: -0.474 local terms energy: -126.459318 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -341.600551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.600551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.600551 (E_RNA) where: Base-Base interactions energy: -234.269 where: short stacking energy: -107.535 Base-Backbone interact. energy: -0.536 local terms energy: -106.795241 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -29.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -339.650796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.650796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.650796 (E_RNA) where: Base-Base interactions energy: -225.510 where: short stacking energy: -107.913 Base-Backbone interact. energy: -0.127 local terms energy: -114.013024 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -31.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -319.997446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.997446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.997446 (E_RNA) where: Base-Base interactions energy: -214.053 where: short stacking energy: -102.379 Base-Backbone interact. energy: -0.247 local terms energy: -105.697636 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -22.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -230.379612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.379612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.379612 (E_RNA) where: Base-Base interactions energy: -144.328 where: short stacking energy: -74.452 Base-Backbone interact. energy: -0.260 local terms energy: -85.791602 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -11.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -131.926927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.926927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.926927 (E_RNA) where: Base-Base interactions energy: -51.169 where: short stacking energy: -48.620 Base-Backbone interact. energy: -0.574 local terms energy: -80.183905 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -5.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -112.127782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.127782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.127782 (E_RNA) where: Base-Base interactions energy: -36.162 where: short stacking energy: -36.162 Base-Backbone interact. energy: -0.259 local terms energy: -75.706535 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -7.348 tors. eta vs tors. theta energy: -4.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -410.013493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.013493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.013493 (E_RNA) where: Base-Base interactions energy: -277.530 where: short stacking energy: -134.078 Base-Backbone interact. energy: -0.915 local terms energy: -131.568710 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -397.843843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.843843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.843843 (E_RNA) where: Base-Base interactions energy: -265.405 where: short stacking energy: -118.723 Base-Backbone interact. energy: -1.001 local terms energy: -131.438138 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -38.216 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: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -379.450537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.450537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.450537 (E_RNA) where: Base-Base interactions energy: -253.390 where: short stacking energy: -120.421 Base-Backbone interact. energy: -0.345 local terms energy: -125.716156 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -371.224872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.224872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.224872 (E_RNA) where: Base-Base interactions energy: -250.669 where: short stacking energy: -116.531 Base-Backbone interact. energy: -0.001 local terms energy: -120.554207 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -33.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -332.908334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.908334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.908334 (E_RNA) where: Base-Base interactions energy: -214.432 where: short stacking energy: -108.153 Base-Backbone interact. energy: -1.019 local terms energy: -117.457079 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -31.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -347.251642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.251642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.251642 (E_RNA) where: Base-Base interactions energy: -225.299 where: short stacking energy: -108.207 Base-Backbone interact. energy: -0.097 local terms energy: -121.856430 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -19.104 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: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -311.191574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.191574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.191574 (E_RNA) where: Base-Base interactions energy: -203.298 where: short stacking energy: -92.856 Base-Backbone interact. energy: -0.032 local terms energy: -107.861712 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -24.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -216.303548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.303548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.303548 (E_RNA) where: Base-Base interactions energy: -121.410 where: short stacking energy: -56.415 Base-Backbone interact. energy: -1.735 local terms energy: -93.159116 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -8.135 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: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -129.594442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.594442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.594442 (E_RNA) where: Base-Base interactions energy: -56.224 where: short stacking energy: -37.711 Base-Backbone interact. energy: -0.342 local terms energy: -73.028134 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: 2.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -124.876556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.876556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.876556 (E_RNA) where: Base-Base interactions energy: -45.941 where: short stacking energy: -45.299 Base-Backbone interact. energy: -0.233 local terms energy: -78.703343 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -3.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -413.844084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.844084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.844084 (E_RNA) where: Base-Base interactions energy: -286.066 where: short stacking energy: -131.071 Base-Backbone interact. energy: -1.404 local terms energy: -126.373480 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -405.299537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.299537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.299537 (E_RNA) where: Base-Base interactions energy: -277.563 where: short stacking energy: -131.634 Base-Backbone interact. energy: -1.450 local terms energy: -126.285987 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -32.535 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: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -379.941682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.941682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.941682 (E_RNA) where: Base-Base interactions energy: -267.169 where: short stacking energy: -118.172 Base-Backbone interact. energy: -0.434 local terms energy: -112.338833 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -34.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -369.389441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.389441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.389441 (E_RNA) where: Base-Base interactions energy: -246.268 where: short stacking energy: -117.645 Base-Backbone interact. energy: -0.332 local terms energy: -122.789118 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -16.118 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: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -351.702042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.702042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.702042 (E_RNA) where: Base-Base interactions energy: -241.335 where: short stacking energy: -122.018 Base-Backbone interact. energy: -0.592 local terms energy: -109.775155 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -37.192 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: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -339.123624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.123624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.123624 (E_RNA) where: Base-Base interactions energy: -216.022 where: short stacking energy: -98.975 Base-Backbone interact. energy: -0.440 local terms energy: -122.660728 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -35.582 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: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -314.938097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.938097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.938097 (E_RNA) where: Base-Base interactions energy: -206.838 where: short stacking energy: -97.437 Base-Backbone interact. energy: -0.237 local terms energy: -107.863236 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -26.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -234.887204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.887204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.887204 (E_RNA) where: Base-Base interactions energy: -141.331 where: short stacking energy: -67.940 Base-Backbone interact. energy: -1.343 local terms energy: -92.213621 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -14.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -138.998768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.998768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.998768 (E_RNA) where: Base-Base interactions energy: -52.081 where: short stacking energy: -44.719 Base-Backbone interact. energy: -0.072 local terms energy: -86.845511 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -2.697 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: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -119.471111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.471111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.471111 (E_RNA) where: Base-Base interactions energy: -46.156 where: short stacking energy: -37.517 Base-Backbone interact. energy: -1.110 local terms energy: -72.205904 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -13.230 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: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -410.664105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.664105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.664105 (E_RNA) where: Base-Base interactions energy: -276.847 where: short stacking energy: -124.410 Base-Backbone interact. energy: -0.305 local terms energy: -133.512938 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -407.143534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.143534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.143534 (E_RNA) where: Base-Base interactions energy: -276.628 where: short stacking energy: -128.572 Base-Backbone interact. energy: -0.528 local terms energy: -129.987655 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -35.672 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: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -397.799836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.799836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.799836 (E_RNA) where: Base-Base interactions energy: -278.498 where: short stacking energy: -120.582 Base-Backbone interact. energy: -0.815 local terms energy: -118.486628 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -30.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -370.366113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.366113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.366113 (E_RNA) where: Base-Base interactions energy: -241.999 where: short stacking energy: -120.341 Base-Backbone interact. energy: 0.010 local terms energy: -128.376887 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -34.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -361.689245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.689245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.689245 (E_RNA) where: Base-Base interactions energy: -245.194 where: short stacking energy: -114.211 Base-Backbone interact. energy: -0.210 local terms energy: -116.285405 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -350.482396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.482396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.482396 (E_RNA) where: Base-Base interactions energy: -233.629 where: short stacking energy: -113.496 Base-Backbone interact. energy: -0.118 local terms energy: -116.735223 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -306.969451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.969451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.969451 (E_RNA) where: Base-Base interactions energy: -206.444 where: short stacking energy: -83.580 Base-Backbone interact. energy: -0.709 local terms energy: -99.816987 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -17.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -219.075702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.075702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.075702 (E_RNA) where: Base-Base interactions energy: -124.402 where: short stacking energy: -77.087 Base-Backbone interact. energy: 0.650 local terms energy: -95.323997 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -18.457 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: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -143.141401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.141401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.141401 (E_RNA) where: Base-Base interactions energy: -55.182 where: short stacking energy: -32.049 Base-Backbone interact. energy: -0.253 local terms energy: -87.707311 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -6.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -130.399667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.399667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.399667 (E_RNA) where: Base-Base interactions energy: -63.458 where: short stacking energy: -37.221 Base-Backbone interact. energy: -0.415 local terms energy: -66.527144 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -5.021 tors. eta vs tors. theta energy: 2.885 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: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -415.672969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.672969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.672969 (E_RNA) where: Base-Base interactions energy: -279.574 where: short stacking energy: -128.600 Base-Backbone interact. energy: -0.121 local terms energy: -135.978463 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -33.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -404.465953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.465953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.465953 (E_RNA) where: Base-Base interactions energy: -280.997 where: short stacking energy: -134.557 Base-Backbone interact. energy: -0.005 local terms energy: -123.463883 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -392.880209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.880209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.880209 (E_RNA) where: Base-Base interactions energy: -269.955 where: short stacking energy: -116.284 Base-Backbone interact. energy: -0.486 local terms energy: -122.439395 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -31.734 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: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -362.822055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.822055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.822055 (E_RNA) where: Base-Base interactions energy: -232.069 where: short stacking energy: -116.373 Base-Backbone interact. energy: -0.036 local terms energy: -130.716834 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -357.220812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.220812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.220812 (E_RNA) where: Base-Base interactions energy: -241.631 where: short stacking energy: -110.798 Base-Backbone interact. energy: -0.238 local terms energy: -115.351543 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -33.413 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: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -352.930224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.930224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.930224 (E_RNA) where: Base-Base interactions energy: -243.441 where: short stacking energy: -125.150 Base-Backbone interact. energy: -0.296 local terms energy: -109.192626 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -33.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -227.345157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.345157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.345157 (E_RNA) where: Base-Base interactions energy: -138.081 where: short stacking energy: -95.868 Base-Backbone interact. energy: -0.168 local terms energy: -89.096451 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -20.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -288.000769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.000769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.000769 (E_RNA) where: Base-Base interactions energy: -198.212 where: short stacking energy: -97.575 Base-Backbone interact. energy: -0.257 local terms energy: -89.531005 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -22.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -129.962304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.962304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.962304 (E_RNA) where: Base-Base interactions energy: -66.367 where: short stacking energy: -47.314 Base-Backbone interact. energy: -0.291 local terms energy: -63.303498 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -2.929 tors. eta vs tors. theta energy: -9.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -107.347055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.347055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.347055 (E_RNA) where: Base-Base interactions energy: -41.853 where: short stacking energy: -31.568 Base-Backbone interact. energy: -0.333 local terms energy: -65.161410 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: 2.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -410.213992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.213992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.213992 (E_RNA) where: Base-Base interactions energy: -276.567 where: short stacking energy: -125.428 Base-Backbone interact. energy: -0.315 local terms energy: -133.332715 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -415.030822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.030822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.030822 (E_RNA) where: Base-Base interactions energy: -289.998 where: short stacking energy: -133.168 Base-Backbone interact. energy: -0.133 local terms energy: -124.899392 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -389.927139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.927139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.927139 (E_RNA) where: Base-Base interactions energy: -273.898 where: short stacking energy: -122.735 Base-Backbone interact. energy: -0.815 local terms energy: -115.214860 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -16.018 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: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -367.054673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.054673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.054673 (E_RNA) where: Base-Base interactions energy: -243.523 where: short stacking energy: -123.534 Base-Backbone interact. energy: -0.669 local terms energy: -122.862129 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -360.042228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.042228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.042228 (E_RNA) where: Base-Base interactions energy: -248.717 where: short stacking energy: -118.019 Base-Backbone interact. energy: -0.073 local terms energy: -111.252129 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -32.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -355.131937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.131937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.131937 (E_RNA) where: Base-Base interactions energy: -246.385 where: short stacking energy: -123.782 Base-Backbone interact. energy: 0.955 local terms energy: -109.702716 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -31.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -238.203974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.203974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.203974 (E_RNA) where: Base-Base interactions energy: -134.997 where: short stacking energy: -74.104 Base-Backbone interact. energy: -0.209 local terms energy: -102.998007 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -25.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -251.343648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.343648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.343648 (E_RNA) where: Base-Base interactions energy: -164.405 where: short stacking energy: -84.664 Base-Backbone interact. energy: -0.178 local terms energy: -86.760093 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -14.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -128.934535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.934535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.934535 (E_RNA) where: Base-Base interactions energy: -43.384 where: short stacking energy: -33.718 Base-Backbone interact. energy: 0.975 local terms energy: -86.525532 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -0.543 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: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -131.067804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.067804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.067804 (E_RNA) where: Base-Base interactions energy: -52.259 where: short stacking energy: -35.434 Base-Backbone interact. energy: 0.474 local terms energy: -79.283280 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -6.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -412.609449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.609449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.609449 (E_RNA) where: Base-Base interactions energy: -281.877 where: short stacking energy: -131.692 Base-Backbone interact. energy: -0.837 local terms energy: -129.895253 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -40.096 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: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -398.342820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.342820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.342820 (E_RNA) where: Base-Base interactions energy: -271.997 where: short stacking energy: -128.332 Base-Backbone interact. energy: -0.028 local terms energy: -126.318267 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -35.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -371.114916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.114916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.114916 (E_RNA) where: Base-Base interactions energy: -249.356 where: short stacking energy: -121.571 Base-Backbone interact. energy: -0.075 local terms energy: -121.683948 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -384.435308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.435308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.435308 (E_RNA) where: Base-Base interactions energy: -268.242 where: short stacking energy: -121.929 Base-Backbone interact. energy: -1.443 local terms energy: -114.750269 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -32.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -373.712733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.712733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.712733 (E_RNA) where: Base-Base interactions energy: -258.610 where: short stacking energy: -126.594 Base-Backbone interact. energy: -1.596 local terms energy: -113.506817 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -31.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -334.429774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.429774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.429774 (E_RNA) where: Base-Base interactions energy: -212.728 where: short stacking energy: -97.271 Base-Backbone interact. energy: -0.143 local terms energy: -121.558321 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -262.565681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.565681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.565681 (E_RNA) where: Base-Base interactions energy: -163.208 where: short stacking energy: -80.450 Base-Backbone interact. energy: -0.224 local terms energy: -99.133896 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -19.499 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: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -230.427795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.427795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.427795 (E_RNA) where: Base-Base interactions energy: -140.799 where: short stacking energy: -80.224 Base-Backbone interact. energy: 2.128 local terms energy: -91.757067 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -15.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -127.216875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.216875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.216875 (E_RNA) where: Base-Base interactions energy: -50.648 where: short stacking energy: -40.886 Base-Backbone interact. energy: -0.058 local terms energy: -76.510890 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: 0.601 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: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -152.814827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.814827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.814827 (E_RNA) where: Base-Base interactions energy: -73.586 where: short stacking energy: -70.721 Base-Backbone interact. energy: -0.283 local terms energy: -78.945561 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -11.572 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: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -413.176870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.176870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.176870 (E_RNA) where: Base-Base interactions energy: -286.206 where: short stacking energy: -134.946 Base-Backbone interact. energy: -0.010 local terms energy: -126.961368 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -371.179445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.179445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.179445 (E_RNA) where: Base-Base interactions energy: -247.276 where: short stacking energy: -117.671 Base-Backbone interact. energy: -0.255 local terms energy: -123.647832 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -33.119 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: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -395.876292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.876292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.876292 (E_RNA) where: Base-Base interactions energy: -266.725 where: short stacking energy: -129.893 Base-Backbone interact. energy: 0.008 local terms energy: -129.159398 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -365.929801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.929801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.929801 (E_RNA) where: Base-Base interactions energy: -245.161 where: short stacking energy: -114.735 Base-Backbone interact. energy: 1.804 local terms energy: -122.572733 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -372.580371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.580371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.580371 (E_RNA) where: Base-Base interactions energy: -265.556 where: short stacking energy: -115.564 Base-Backbone interact. energy: -0.697 local terms energy: -106.326873 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -15.724 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: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -271.754941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.754941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.754941 (E_RNA) where: Base-Base interactions energy: -173.640 where: short stacking energy: -89.101 Base-Backbone interact. energy: -0.218 local terms energy: -97.896779 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -14.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -331.488496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.488496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.488496 (E_RNA) where: Base-Base interactions energy: -224.391 where: short stacking energy: -112.377 Base-Backbone interact. energy: -0.241 local terms energy: -106.856410 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -16.029 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: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -238.195146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.195146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.195146 (E_RNA) where: Base-Base interactions energy: -150.899 where: short stacking energy: -80.473 Base-Backbone interact. energy: -0.173 local terms energy: -87.123810 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -12.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -148.590519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.590519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.590519 (E_RNA) where: Base-Base interactions energy: -76.739 where: short stacking energy: -64.232 Base-Backbone interact. energy: 0.157 local terms energy: -72.009041 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -1.290 tors. eta vs tors. theta energy: -6.986 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: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -113.672216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.672216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.672216 (E_RNA) where: Base-Base interactions energy: -37.037 where: short stacking energy: -32.449 Base-Backbone interact. energy: -0.153 local terms energy: -76.482880 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: 6.754 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: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -405.507341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.507341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.507341 (E_RNA) where: Base-Base interactions energy: -276.373 where: short stacking energy: -126.701 Base-Backbone interact. energy: -0.105 local terms energy: -129.029192 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -16.533 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: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -375.299373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.299373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.299373 (E_RNA) where: Base-Base interactions energy: -249.239 where: short stacking energy: -119.178 Base-Backbone interact. energy: 0.218 local terms energy: -126.278496 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -33.809 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: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -384.593933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.593933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.593933 (E_RNA) where: Base-Base interactions energy: -264.265 where: short stacking energy: -124.433 Base-Backbone interact. energy: -0.442 local terms energy: -119.887192 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -393.968769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.968769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.968769 (E_RNA) where: Base-Base interactions energy: -272.399 where: short stacking energy: -132.297 Base-Backbone interact. energy: 0.485 local terms energy: -122.055311 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -372.015461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.015461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.015461 (E_RNA) where: Base-Base interactions energy: -262.525 where: short stacking energy: -120.705 Base-Backbone interact. energy: -0.500 local terms energy: -108.990076 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -290.855925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.855925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.855925 (E_RNA) where: Base-Base interactions energy: -182.008 where: short stacking energy: -102.365 Base-Backbone interact. energy: -0.833 local terms energy: -108.014909 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -25.159 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: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -308.883355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.883355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.883355 (E_RNA) where: Base-Base interactions energy: -202.014 where: short stacking energy: -101.371 Base-Backbone interact. energy: -0.818 local terms energy: -106.051145 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -23.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -231.173040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.173040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.173040 (E_RNA) where: Base-Base interactions energy: -144.880 where: short stacking energy: -73.864 Base-Backbone interact. energy: -0.275 local terms energy: -86.017206 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -11.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -128.058978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.058978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.058978 (E_RNA) where: Base-Base interactions energy: -49.893 where: short stacking energy: -49.893 Base-Backbone interact. energy: 0.093 local terms energy: -78.259059 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -3.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -118.436218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.436218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.436218 (E_RNA) where: Base-Base interactions energy: -51.292 where: short stacking energy: -43.452 Base-Backbone interact. energy: 1.395 local terms energy: -68.538830 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -3.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -410.554236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.554236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.554236 (E_RNA) where: Base-Base interactions energy: -281.795 where: short stacking energy: -127.318 Base-Backbone interact. energy: -0.495 local terms energy: -128.264131 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -407.082276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.082276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.082276 (E_RNA) where: Base-Base interactions energy: -278.546 where: short stacking energy: -120.159 Base-Backbone interact. energy: -2.638 local terms energy: -125.898828 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -379.143812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.143812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.143812 (E_RNA) where: Base-Base interactions energy: -253.209 where: short stacking energy: -123.187 Base-Backbone interact. energy: -0.082 local terms energy: -125.852824 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -35.425 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: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -376.006372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.006372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.006372 (E_RNA) where: Base-Base interactions energy: -257.317 where: short stacking energy: -111.353 Base-Backbone interact. energy: -0.374 local terms energy: -118.315511 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -30.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -386.954130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.954130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.954130 (E_RNA) where: Base-Base interactions energy: -256.541 where: short stacking energy: -134.552 Base-Backbone interact. energy: -0.069 local terms energy: -130.344790 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -321.148410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.148410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.148410 (E_RNA) where: Base-Base interactions energy: -214.711 where: short stacking energy: -94.715 Base-Backbone interact. energy: -0.128 local terms energy: -106.309582 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -266.993158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.993158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.993158 (E_RNA) where: Base-Base interactions energy: -180.444 where: short stacking energy: -92.479 Base-Backbone interact. energy: -0.276 local terms energy: -86.273222 where: bonds (distance) C4'-P energy: -9.594 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -19.065 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: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -237.314811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.314811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.314811 (E_RNA) where: Base-Base interactions energy: -147.815 where: short stacking energy: -79.167 Base-Backbone interact. energy: -1.515 local terms energy: -87.985309 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -12.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -139.087691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.087691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.087691 (E_RNA) where: Base-Base interactions energy: -66.560 where: short stacking energy: -35.280 Base-Backbone interact. energy: -0.227 local terms energy: -72.300806 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -0.171 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: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -133.345199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.345199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.345199 (E_RNA) where: Base-Base interactions energy: -54.260 where: short stacking energy: -54.260 Base-Backbone interact. energy: 2.550 local terms energy: -81.635796 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -5.949 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: 400 Temperature: 0.900000 Total energy: -403.717494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.717494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.717494 (E_RNA) where: Base-Base interactions energy: -281.449 where: short stacking energy: -124.309 Base-Backbone interact. energy: -0.012 local terms energy: -122.256021 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -34.317 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: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -402.271272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.271272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.271272 (E_RNA) where: Base-Base interactions energy: -276.332 where: short stacking energy: -123.013 Base-Backbone interact. energy: -0.830 local terms energy: -125.109528 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -376.146341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.146341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.146341 (E_RNA) where: Base-Base interactions energy: -260.183 where: short stacking energy: -115.936 Base-Backbone interact. energy: -1.359 local terms energy: -114.603727 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -26.783 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: 400 Temperature: 1.050000 Total energy: -359.685222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.685222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.685222 (E_RNA) where: Base-Base interactions energy: -240.713 where: short stacking energy: -118.621 Base-Backbone interact. energy: -0.040 local terms energy: -118.932630 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -34.847 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: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -348.533495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.533495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.533495 (E_RNA) where: Base-Base interactions energy: -234.866 where: short stacking energy: -98.912 Base-Backbone interact. energy: -0.920 local terms energy: -112.747043 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -29.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -373.451895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.451895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.451895 (E_RNA) where: Base-Base interactions energy: -257.566 where: short stacking energy: -111.070 Base-Backbone interact. energy: 2.670 local terms energy: -118.556132 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -274.514363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.514363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.514363 (E_RNA) where: Base-Base interactions energy: -172.400 where: short stacking energy: -84.879 Base-Backbone interact. energy: -1.160 local terms energy: -100.954460 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -21.189 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: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -238.135359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.135359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.135359 (E_RNA) where: Base-Base interactions energy: -140.635 where: short stacking energy: -79.267 Base-Backbone interact. energy: -0.245 local terms energy: -97.255454 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -17.452 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: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -136.453224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.453224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.453224 (E_RNA) where: Base-Base interactions energy: -54.030 where: short stacking energy: -50.314 Base-Backbone interact. energy: -0.436 local terms energy: -81.986836 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -3.193 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: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -134.575642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.575642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.575642 (E_RNA) where: Base-Base interactions energy: -64.570 where: short stacking energy: -48.887 Base-Backbone interact. energy: -0.181 local terms energy: -69.824883 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -10.912 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: 0.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -413.361253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.361253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.361253 (E_RNA) where: Base-Base interactions energy: -281.292 where: short stacking energy: -124.882 Base-Backbone interact. energy: -0.355 local terms energy: -131.713789 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -18.921 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: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -388.506404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.506404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.506404 (E_RNA) where: Base-Base interactions energy: -266.100 where: short stacking energy: -110.634 Base-Backbone interact. energy: -0.593 local terms energy: -121.812487 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -30.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -391.301963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.301963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.301963 (E_RNA) where: Base-Base interactions energy: -264.119 where: short stacking energy: -124.822 Base-Backbone interact. energy: -1.175 local terms energy: -126.007523 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -353.284902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.284902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.284902 (E_RNA) where: Base-Base interactions energy: -232.031 where: short stacking energy: -107.083 Base-Backbone interact. energy: -0.055 local terms energy: -121.198551 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -32.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -352.149058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.149058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.149058 (E_RNA) where: Base-Base interactions energy: -234.005 where: short stacking energy: -127.034 Base-Backbone interact. energy: -0.042 local terms energy: -118.101724 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -33.381 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: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -366.615998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.615998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.615998 (E_RNA) where: Base-Base interactions energy: -251.262 where: short stacking energy: -109.209 Base-Backbone interact. energy: -1.789 local terms energy: -113.565604 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -34.320 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: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -279.575050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.575050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.575050 (E_RNA) where: Base-Base interactions energy: -182.761 where: short stacking energy: -86.043 Base-Backbone interact. energy: -0.435 local terms energy: -96.379557 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -223.742206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.742206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.742206 (E_RNA) where: Base-Base interactions energy: -135.208 where: short stacking energy: -59.504 Base-Backbone interact. energy: -0.157 local terms energy: -88.377337 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -10.087 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: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -150.225489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.225489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.225489 (E_RNA) where: Base-Base interactions energy: -73.214 where: short stacking energy: -60.449 Base-Backbone interact. energy: -0.196 local terms energy: -76.815731 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -6.125 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: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -108.471444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.471444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.471444 (E_RNA) where: Base-Base interactions energy: -41.351 where: short stacking energy: -39.148 Base-Backbone interact. energy: 0.305 local terms energy: -67.425425 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -6.819 tors. eta vs tors. theta energy: -2.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -410.739410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.739410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.739410 (E_RNA) where: Base-Base interactions energy: -287.544 where: short stacking energy: -124.134 Base-Backbone interact. energy: -1.229 local terms energy: -121.965717 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -390.426420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.426420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.426420 (E_RNA) where: Base-Base interactions energy: -267.225 where: short stacking energy: -120.370 Base-Backbone interact. energy: -1.259 local terms energy: -121.942204 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -393.227077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.227077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.227077 (E_RNA) where: Base-Base interactions energy: -279.127 where: short stacking energy: -125.932 Base-Backbone interact. energy: 0.050 local terms energy: -114.149824 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -33.212 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: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -323.961235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.961235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.961235 (E_RNA) where: Base-Base interactions energy: -205.419 where: short stacking energy: -98.661 Base-Backbone interact. energy: -0.214 local terms energy: -118.328904 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -375.771971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.771971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.771971 (E_RNA) where: Base-Base interactions energy: -257.278 where: short stacking energy: -123.848 Base-Backbone interact. energy: -0.208 local terms energy: -118.285896 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -344.314805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.314805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.314805 (E_RNA) where: Base-Base interactions energy: -232.881 where: short stacking energy: -110.498 Base-Backbone interact. energy: -0.026 local terms energy: -111.408300 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -29.611 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: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -244.089277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.089277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.089277 (E_RNA) where: Base-Base interactions energy: -143.403 where: short stacking energy: -64.763 Base-Backbone interact. energy: -0.243 local terms energy: -100.443663 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -15.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -259.137569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.137569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.137569 (E_RNA) where: Base-Base interactions energy: -165.387 where: short stacking energy: -89.782 Base-Backbone interact. energy: -0.586 local terms energy: -93.164573 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -22.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -128.003802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.003802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.003802 (E_RNA) where: Base-Base interactions energy: -58.793 where: short stacking energy: -52.514 Base-Backbone interact. energy: 0.075 local terms energy: -69.285131 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -4.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -123.052479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.052479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.052479 (E_RNA) where: Base-Base interactions energy: -42.329 where: short stacking energy: -28.986 Base-Backbone interact. energy: -1.290 local terms energy: -79.433666 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -2.124 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: 403 Temperature: 0.900000 Total energy: -411.709932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.709932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.709932 (E_RNA) where: Base-Base interactions energy: -282.969 where: short stacking energy: -124.104 Base-Backbone interact. energy: -0.335 local terms energy: -128.405829 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -403.053714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.053714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.053714 (E_RNA) where: Base-Base interactions energy: -272.588 where: short stacking energy: -123.783 Base-Backbone interact. energy: -0.177 local terms energy: -130.288850 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -34.287 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: 403 Temperature: 1.000000 Total energy: -389.916076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.916076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.916076 (E_RNA) where: Base-Base interactions energy: -268.462 where: short stacking energy: -125.562 Base-Backbone interact. energy: 0.437 local terms energy: -121.891078 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -22.307 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: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -385.433017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.433017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.433017 (E_RNA) where: Base-Base interactions energy: -271.429 where: short stacking energy: -125.997 Base-Backbone interact. energy: -0.069 local terms energy: -113.935229 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -13.754 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -318.535757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.535757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.535757 (E_RNA) where: Base-Base interactions energy: -203.911 where: short stacking energy: -105.329 Base-Backbone interact. energy: 0.006 local terms energy: -114.630598 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -342.922675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.922675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.922675 (E_RNA) where: Base-Base interactions energy: -231.627 where: short stacking energy: -115.095 Base-Backbone interact. energy: -0.022 local terms energy: -111.273425 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -239.989382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.989382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.989382 (E_RNA) where: Base-Base interactions energy: -148.064 where: short stacking energy: -77.140 Base-Backbone interact. energy: -0.062 local terms energy: -91.862989 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -17.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -283.960818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.960818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.960818 (E_RNA) where: Base-Base interactions energy: -187.295 where: short stacking energy: -92.462 Base-Backbone interact. energy: -0.287 local terms energy: -96.378151 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -22.378 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: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -166.465059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.465059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.465059 (E_RNA) where: Base-Base interactions energy: -101.448 where: short stacking energy: -36.170 Base-Backbone interact. energy: -0.411 local terms energy: -64.606511 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -2.682 tors. eta vs tors. theta energy: 2.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -135.189396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.189396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.189396 (E_RNA) where: Base-Base interactions energy: -77.167 where: short stacking energy: -38.072 Base-Backbone interact. energy: -0.694 local terms energy: -57.328583 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: 2.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -406.523233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.523233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.523233 (E_RNA) where: Base-Base interactions energy: -280.307 where: short stacking energy: -119.002 Base-Backbone interact. energy: -0.067 local terms energy: -126.149610 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -34.723 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: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -398.165487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.165487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.165487 (E_RNA) where: Base-Base interactions energy: -270.342 where: short stacking energy: -141.947 Base-Backbone interact. energy: -1.120 local terms energy: -126.703777 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -399.751357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.751357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.751357 (E_RNA) where: Base-Base interactions energy: -279.274 where: short stacking energy: -134.537 Base-Backbone interact. energy: -0.006 local terms energy: -120.471612 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -370.378269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.378269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.378269 (E_RNA) where: Base-Base interactions energy: -253.131 where: short stacking energy: -120.421 Base-Backbone interact. energy: -0.008 local terms energy: -117.239453 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -30.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -363.713601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.713601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.713601 (E_RNA) where: Base-Base interactions energy: -251.062 where: short stacking energy: -120.361 Base-Backbone interact. energy: -1.214 local terms energy: -111.438109 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -17.293 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: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -310.965904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.965904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.965904 (E_RNA) where: Base-Base interactions energy: -194.680 where: short stacking energy: -97.864 Base-Backbone interact. energy: -0.298 local terms energy: -115.988491 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -25.613 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: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -309.787047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.787047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.787047 (E_RNA) where: Base-Base interactions energy: -193.608 where: short stacking energy: -84.678 Base-Backbone interact. energy: -2.852 local terms energy: -113.327259 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -23.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -249.482036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.482036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.482036 (E_RNA) where: Base-Base interactions energy: -161.213 where: short stacking energy: -74.190 Base-Backbone interact. energy: -1.057 local terms energy: -87.212053 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -14.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -169.473829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.473829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.473829 (E_RNA) where: Base-Base interactions energy: -109.751 where: short stacking energy: -46.385 Base-Backbone interact. energy: -0.484 local terms energy: -59.239128 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -12.780 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: 0.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -140.178777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.178777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.178777 (E_RNA) where: Base-Base interactions energy: -69.320 where: short stacking energy: -40.837 Base-Backbone interact. energy: -0.354 local terms energy: -70.504853 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -3.272 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: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -414.749211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.749211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.749211 (E_RNA) where: Base-Base interactions energy: -280.132 where: short stacking energy: -127.195 Base-Backbone interact. energy: -0.077 local terms energy: -134.540337 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -406.649769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.649769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.649769 (E_RNA) where: Base-Base interactions energy: -275.139 where: short stacking energy: -123.215 Base-Backbone interact. energy: 0.412 local terms energy: -131.922821 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -399.813284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.813284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.813284 (E_RNA) where: Base-Base interactions energy: -263.416 where: short stacking energy: -124.197 Base-Backbone interact. energy: -0.221 local terms energy: -136.175923 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -362.353137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.353137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.353137 (E_RNA) where: Base-Base interactions energy: -243.043 where: short stacking energy: -107.660 Base-Backbone interact. energy: -0.662 local terms energy: -118.648180 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -32.568 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: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -364.629218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.629218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.629218 (E_RNA) where: Base-Base interactions energy: -250.027 where: short stacking energy: -119.002 Base-Backbone interact. energy: -0.596 local terms energy: -114.007147 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -28.925 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: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -329.671005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.671005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.671005 (E_RNA) where: Base-Base interactions energy: -209.015 where: short stacking energy: -100.526 Base-Backbone interact. energy: -0.340 local terms energy: -120.315558 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -29.186 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: 405 Temperature: 1.200000 Total energy: -300.171340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.171340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.171340 (E_RNA) where: Base-Base interactions energy: -192.856 where: short stacking energy: -94.873 Base-Backbone interact. energy: 0.366 local terms energy: -107.681963 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -23.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -208.206016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.206016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.206016 (E_RNA) where: Base-Base interactions energy: -130.782 where: short stacking energy: -57.029 Base-Backbone interact. energy: 0.202 local terms energy: -77.626582 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -7.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -170.494688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.494688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.494688 (E_RNA) where: Base-Base interactions energy: -94.582 where: short stacking energy: -63.485 Base-Backbone interact. energy: -0.144 local terms energy: -75.769201 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -11.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -136.306546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.306546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.306546 (E_RNA) where: Base-Base interactions energy: -72.578 where: short stacking energy: -44.709 Base-Backbone interact. energy: 1.325 local terms energy: -65.053345 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: 2.398 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: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -409.034846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.034846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.034846 (E_RNA) where: Base-Base interactions energy: -284.740 where: short stacking energy: -123.682 Base-Backbone interact. energy: -0.089 local terms energy: -124.205848 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -33.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -403.754870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.754870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.754870 (E_RNA) where: Base-Base interactions energy: -274.794 where: short stacking energy: -128.674 Base-Backbone interact. energy: -0.005 local terms energy: -128.955952 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -396.142128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.142128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.142128 (E_RNA) where: Base-Base interactions energy: -267.364 where: short stacking energy: -119.921 Base-Backbone interact. energy: -0.121 local terms energy: -128.656649 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -17.570 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: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -348.351554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.351554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.351554 (E_RNA) where: Base-Base interactions energy: -227.678 where: short stacking energy: -111.984 Base-Backbone interact. energy: -0.019 local terms energy: -120.654765 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -19.348 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: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -349.248031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.248031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.248031 (E_RNA) where: Base-Base interactions energy: -232.920 where: short stacking energy: -126.587 Base-Backbone interact. energy: -0.009 local terms energy: -116.319292 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -31.057 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: 406 Temperature: 1.150000 Total energy: -356.170104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.170104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.170104 (E_RNA) where: Base-Base interactions energy: -242.959 where: short stacking energy: -109.325 Base-Backbone interact. energy: -0.674 local terms energy: -112.537564 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -19.322 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: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -307.423164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.423164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.423164 (E_RNA) where: Base-Base interactions energy: -204.950 where: short stacking energy: -106.747 Base-Backbone interact. energy: -0.114 local terms energy: -102.359214 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -16.168 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: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -219.018312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.018312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.018312 (E_RNA) where: Base-Base interactions energy: -125.219 where: short stacking energy: -74.329 Base-Backbone interact. energy: -1.419 local terms energy: -92.379811 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -15.378 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: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -161.728473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.728473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.728473 (E_RNA) where: Base-Base interactions energy: -86.409 where: short stacking energy: -58.535 Base-Backbone interact. energy: -0.269 local terms energy: -75.049872 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -8.075 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: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -114.665044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.665044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.665044 (E_RNA) where: Base-Base interactions energy: -50.702 where: short stacking energy: -43.036 Base-Backbone interact. energy: -0.511 local terms energy: -63.452013 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -9.632 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: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -405.943036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.943036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.943036 (E_RNA) where: Base-Base interactions energy: -274.189 where: short stacking energy: -129.893 Base-Backbone interact. energy: -0.263 local terms energy: -131.490433 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -395.717707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.717707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.717707 (E_RNA) where: Base-Base interactions energy: -266.000 where: short stacking energy: -124.844 Base-Backbone interact. energy: -0.419 local terms energy: -129.298642 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -395.742454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.742454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.742454 (E_RNA) where: Base-Base interactions energy: -266.088 where: short stacking energy: -124.699 Base-Backbone interact. energy: -0.533 local terms energy: -129.121040 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -16.425 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: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -376.543097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.543097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.543097 (E_RNA) where: Base-Base interactions energy: -249.142 where: short stacking energy: -119.028 Base-Backbone interact. energy: -0.395 local terms energy: -127.005726 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -19.194 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: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -336.872701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.872701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.872701 (E_RNA) where: Base-Base interactions energy: -227.830 where: short stacking energy: -105.850 Base-Backbone interact. energy: -0.250 local terms energy: -108.792206 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -28.138 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: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -369.518993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.518993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.518993 (E_RNA) where: Base-Base interactions energy: -250.192 where: short stacking energy: -118.752 Base-Backbone interact. energy: -0.691 local terms energy: -118.635752 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -18.757 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: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -311.817189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.817189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.817189 (E_RNA) where: Base-Base interactions energy: -203.746 where: short stacking energy: -97.817 Base-Backbone interact. energy: 1.328 local terms energy: -109.399072 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -26.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -233.028331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.028331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.028331 (E_RNA) where: Base-Base interactions energy: -140.161 where: short stacking energy: -74.122 Base-Backbone interact. energy: -1.007 local terms energy: -91.859902 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -11.832 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -19.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -146.336925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.336925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.336925 (E_RNA) where: Base-Base interactions energy: -67.385 where: short stacking energy: -60.981 Base-Backbone interact. energy: -0.626 local terms energy: -78.326394 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -4.665 tors. eta vs tors. theta energy: -15.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -125.498025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.498025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.498025 (E_RNA) where: Base-Base interactions energy: -47.405 where: short stacking energy: -40.891 Base-Backbone interact. energy: -0.431 local terms energy: -77.661945 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -2.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -405.981569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.981569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.981569 (E_RNA) where: Base-Base interactions energy: -266.626 where: short stacking energy: -140.696 Base-Backbone interact. energy: -0.004 local terms energy: -139.351970 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -20.903 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: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -400.955030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.955030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.955030 (E_RNA) where: Base-Base interactions energy: -279.470 where: short stacking energy: -120.676 Base-Backbone interact. energy: -0.365 local terms energy: -121.120151 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -393.612799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.612799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.612799 (E_RNA) where: Base-Base interactions energy: -264.828 where: short stacking energy: -120.638 Base-Backbone interact. energy: 0.639 local terms energy: -129.424104 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -379.228837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.228837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.228837 (E_RNA) where: Base-Base interactions energy: -254.168 where: short stacking energy: -120.364 Base-Backbone interact. energy: -0.083 local terms energy: -124.977881 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -352.549590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.549590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.549590 (E_RNA) where: Base-Base interactions energy: -253.548 where: short stacking energy: -121.983 Base-Backbone interact. energy: -0.279 local terms energy: -98.722400 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -9.865 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -30.214 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: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -321.850401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.850401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.850401 (E_RNA) where: Base-Base interactions energy: -201.944 where: short stacking energy: -97.442 Base-Backbone interact. energy: -0.151 local terms energy: -119.755635 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -272.696669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.696669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.696669 (E_RNA) where: Base-Base interactions energy: -170.742 where: short stacking energy: -104.500 Base-Backbone interact. energy: 0.474 local terms energy: -102.429100 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -27.698 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: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -238.658681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.658681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.658681 (E_RNA) where: Base-Base interactions energy: -144.217 where: short stacking energy: -69.867 Base-Backbone interact. energy: -0.303 local terms energy: -94.139267 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -13.080 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: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -139.515776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.515776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.515776 (E_RNA) where: Base-Base interactions energy: -51.753 where: short stacking energy: -50.276 Base-Backbone interact. energy: -0.202 local terms energy: -87.560622 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -8.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -123.748115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.748115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.748115 (E_RNA) where: Base-Base interactions energy: -50.515 where: short stacking energy: -50.515 Base-Backbone interact. energy: 0.265 local terms energy: -73.497801 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -10.320 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -9.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -403.198478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.198478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.198478 (E_RNA) where: Base-Base interactions energy: -272.440 where: short stacking energy: -131.437 Base-Backbone interact. energy: -0.408 local terms energy: -130.350798 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -37.738 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: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -401.920454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.920454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.920454 (E_RNA) where: Base-Base interactions energy: -277.386 where: short stacking energy: -132.924 Base-Backbone interact. energy: -1.121 local terms energy: -123.412976 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -39.292 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: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -386.714546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.714546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.714546 (E_RNA) where: Base-Base interactions energy: -264.788 where: short stacking energy: -117.149 Base-Backbone interact. energy: -0.014 local terms energy: -121.912875 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -359.996951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.996951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.996951 (E_RNA) where: Base-Base interactions energy: -244.157 where: short stacking energy: -109.567 Base-Backbone interact. energy: 1.608 local terms energy: -117.448552 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -27.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -370.074166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.074166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.074166 (E_RNA) where: Base-Base interactions energy: -246.280 where: short stacking energy: -124.409 Base-Backbone interact. energy: -0.001 local terms energy: -123.793240 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -371.028525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.028525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.028525 (E_RNA) where: Base-Base interactions energy: -250.036 where: short stacking energy: -112.604 Base-Backbone interact. energy: -0.126 local terms energy: -120.866744 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -16.305 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: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -293.852172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.852172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.852172 (E_RNA) where: Base-Base interactions energy: -185.977 where: short stacking energy: -99.274 Base-Backbone interact. energy: -0.165 local terms energy: -107.710529 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -238.884608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.884608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.884608 (E_RNA) where: Base-Base interactions energy: -143.191 where: short stacking energy: -69.614 Base-Backbone interact. energy: -0.078 local terms energy: -95.615566 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -12.983 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -15.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -138.116676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.116676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.116676 (E_RNA) where: Base-Base interactions energy: -65.562 where: short stacking energy: -65.562 Base-Backbone interact. energy: -0.559 local terms energy: -71.996087 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -4.026 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: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -107.897242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.897242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.897242 (E_RNA) where: Base-Base interactions energy: -43.501 where: short stacking energy: -43.423 Base-Backbone interact. energy: -0.325 local terms energy: -64.071600 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -11.284 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: 1.346 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: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -416.250574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.250574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.250574 (E_RNA) where: Base-Base interactions energy: -279.410 where: short stacking energy: -136.789 Base-Backbone interact. energy: -0.699 local terms energy: -136.141686 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -23.574 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: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -401.037767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.037767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.037767 (E_RNA) where: Base-Base interactions energy: -267.133 where: short stacking energy: -124.522 Base-Backbone interact. energy: -0.564 local terms energy: -133.340542 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -381.050182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.050182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.050182 (E_RNA) where: Base-Base interactions energy: -272.672 where: short stacking energy: -120.438 Base-Backbone interact. energy: 0.493 local terms energy: -108.871327 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -28.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -369.128726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.128726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.128726 (E_RNA) where: Base-Base interactions energy: -255.444 where: short stacking energy: -105.917 Base-Backbone interact. energy: -0.132 local terms energy: -113.552131 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -30.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -342.743010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.743010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.743010 (E_RNA) where: Base-Base interactions energy: -226.349 where: short stacking energy: -102.648 Base-Backbone interact. energy: -0.316 local terms energy: -116.078633 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -14.768 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: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -356.624997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.624997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.624997 (E_RNA) where: Base-Base interactions energy: -233.079 where: short stacking energy: -111.358 Base-Backbone interact. energy: -0.634 local terms energy: -122.911779 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -301.534990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.534990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.534990 (E_RNA) where: Base-Base interactions energy: -189.887 where: short stacking energy: -108.954 Base-Backbone interact. energy: -0.292 local terms energy: -111.355124 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -25.918 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: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -228.314086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.314086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.314086 (E_RNA) where: Base-Base interactions energy: -130.584 where: short stacking energy: -67.393 Base-Backbone interact. energy: -0.274 local terms energy: -97.456717 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -16.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -162.017975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.017975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.017975 (E_RNA) where: Base-Base interactions energy: -92.185 where: short stacking energy: -64.858 Base-Backbone interact. energy: -0.217 local terms energy: -69.615540 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -11.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -122.684766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.684766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.684766 (E_RNA) where: Base-Base interactions energy: -56.147 where: short stacking energy: -46.531 Base-Backbone interact. energy: -0.732 local terms energy: -65.805772 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -10.657 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -6.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -418.220663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.220663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.220663 (E_RNA) where: Base-Base interactions energy: -285.697 where: short stacking energy: -134.644 Base-Backbone interact. energy: -0.570 local terms energy: -131.953172 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -406.011944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.011944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.011944 (E_RNA) where: Base-Base interactions energy: -274.709 where: short stacking energy: -134.166 Base-Backbone interact. energy: -1.052 local terms energy: -130.251326 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -39.133 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: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -397.277187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.277187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.277187 (E_RNA) where: Base-Base interactions energy: -274.746 where: short stacking energy: -125.036 Base-Backbone interact. energy: 1.853 local terms energy: -124.384385 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -33.794 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: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -365.492038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.492038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.492038 (E_RNA) where: Base-Base interactions energy: -251.730 where: short stacking energy: -120.239 Base-Backbone interact. energy: -0.036 local terms energy: -113.725497 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -16.388 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: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -375.441621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.441621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.441621 (E_RNA) where: Base-Base interactions energy: -259.191 where: short stacking energy: -120.069 Base-Backbone interact. energy: -0.147 local terms energy: -116.103575 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -362.046612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.046612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.046612 (E_RNA) where: Base-Base interactions energy: -246.969 where: short stacking energy: -112.032 Base-Backbone interact. energy: -0.024 local terms energy: -115.053544 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -30.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -273.538054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.538054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.538054 (E_RNA) where: Base-Base interactions energy: -180.098 where: short stacking energy: -90.816 Base-Backbone interact. energy: -0.272 local terms energy: -93.167612 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -17.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -206.784889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.784889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.784889 (E_RNA) where: Base-Base interactions energy: -120.824 where: short stacking energy: -63.828 Base-Backbone interact. energy: -1.262 local terms energy: -84.698451 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -14.970 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: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -236.874934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.874934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.874934 (E_RNA) where: Base-Base interactions energy: -149.571 where: short stacking energy: -75.498 Base-Backbone interact. energy: 1.483 local terms energy: -88.787389 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -10.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -116.729664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.729664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.729664 (E_RNA) where: Base-Base interactions energy: -45.628 where: short stacking energy: -30.012 Base-Backbone interact. energy: 0.654 local terms energy: -71.755698 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: 3.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -409.186419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.186419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.186419 (E_RNA) where: Base-Base interactions energy: -274.474 where: short stacking energy: -126.350 Base-Backbone interact. energy: -0.024 local terms energy: -134.688181 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -37.634 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: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -391.651298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.651298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.651298 (E_RNA) where: Base-Base interactions energy: -263.609 where: short stacking energy: -126.443 Base-Backbone interact. energy: -0.156 local terms energy: -127.886436 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -34.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -358.644095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.644095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.644095 (E_RNA) where: Base-Base interactions energy: -243.530 where: short stacking energy: -118.536 Base-Backbone interact. energy: -0.265 local terms energy: -114.849232 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -31.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -390.032990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.032990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.032990 (E_RNA) where: Base-Base interactions energy: -272.527 where: short stacking energy: -122.819 Base-Backbone interact. energy: -0.542 local terms energy: -116.963518 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -366.591941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.591941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.591941 (E_RNA) where: Base-Base interactions energy: -253.295 where: short stacking energy: -110.553 Base-Backbone interact. energy: -0.017 local terms energy: -113.279782 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -27.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -356.326527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.326527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.326527 (E_RNA) where: Base-Base interactions energy: -247.519 where: short stacking energy: -113.944 Base-Backbone interact. energy: -0.216 local terms energy: -108.591350 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -268.760246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.760246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.760246 (E_RNA) where: Base-Base interactions energy: -168.871 where: short stacking energy: -99.282 Base-Backbone interact. energy: -0.407 local terms energy: -99.482645 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -23.167 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: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -227.820000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.820000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.820000 (E_RNA) where: Base-Base interactions energy: -142.187 where: short stacking energy: -67.776 Base-Backbone interact. energy: -0.998 local terms energy: -84.635134 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -16.006 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: 412 Temperature: 1.300000 Total energy: -216.023849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.023849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.023849 (E_RNA) where: Base-Base interactions energy: -133.143 where: short stacking energy: -72.348 Base-Backbone interact. energy: -2.118 local terms energy: -80.763546 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -8.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -127.587326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.587326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.587326 (E_RNA) where: Base-Base interactions energy: -49.449 where: short stacking energy: -43.602 Base-Backbone interact. energy: -0.026 local terms energy: -78.112140 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -3.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -411.596707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.596707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.596707 (E_RNA) where: Base-Base interactions energy: -274.108 where: short stacking energy: -136.447 Base-Backbone interact. energy: -0.491 local terms energy: -136.997506 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -20.467 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: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -378.007968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.007968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.007968 (E_RNA) where: Base-Base interactions energy: -251.302 where: short stacking energy: -119.629 Base-Backbone interact. energy: -0.208 local terms energy: -126.497290 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -32.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -385.552922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.552922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.552922 (E_RNA) where: Base-Base interactions energy: -264.794 where: short stacking energy: -121.408 Base-Backbone interact. energy: -0.322 local terms energy: -120.437221 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -34.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -375.569010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.569010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.569010 (E_RNA) where: Base-Base interactions energy: -254.876 where: short stacking energy: -117.993 Base-Backbone interact. energy: -1.490 local terms energy: -119.202907 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -16.243 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: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -358.811386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.811386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.811386 (E_RNA) where: Base-Base interactions energy: -244.641 where: short stacking energy: -109.233 Base-Backbone interact. energy: -0.781 local terms energy: -113.388643 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -31.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -352.056600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.056600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.056600 (E_RNA) where: Base-Base interactions energy: -246.115 where: short stacking energy: -116.988 Base-Backbone interact. energy: 0.200 local terms energy: -106.141753 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -29.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -278.984684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.984684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.984684 (E_RNA) where: Base-Base interactions energy: -182.549 where: short stacking energy: -90.054 Base-Backbone interact. energy: -0.233 local terms energy: -96.202368 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -19.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -232.408933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.408933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.408933 (E_RNA) where: Base-Base interactions energy: -159.317 where: short stacking energy: -68.473 Base-Backbone interact. energy: -0.324 local terms energy: -72.767911 where: bonds (distance) C4'-P energy: -7.579 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -6.479 tors. eta vs tors. theta energy: -12.039 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: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -197.575194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.575194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.575194 (E_RNA) where: Base-Base interactions energy: -119.149 where: short stacking energy: -66.794 Base-Backbone interact. energy: -1.073 local terms energy: -77.352933 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -11.437 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: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -122.706081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.706081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.706081 (E_RNA) where: Base-Base interactions energy: -52.928 where: short stacking energy: -50.734 Base-Backbone interact. energy: -0.612 local terms energy: -69.166003 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -4.986 tors. eta vs tors. theta energy: -1.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -404.757225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.757225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.757225 (E_RNA) where: Base-Base interactions energy: -284.512 where: short stacking energy: -126.361 Base-Backbone interact. energy: -0.160 local terms energy: -120.084610 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -20.575 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: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -372.761001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.761001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.761001 (E_RNA) where: Base-Base interactions energy: -257.820 where: short stacking energy: -117.590 Base-Backbone interact. energy: -0.431 local terms energy: -114.510538 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -30.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -395.300048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.300048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.300048 (E_RNA) where: Base-Base interactions energy: -270.203 where: short stacking energy: -125.743 Base-Backbone interact. energy: -0.025 local terms energy: -125.071926 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -35.529 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: 414 Temperature: 1.050000 Total energy: -375.346038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.346038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.346038 (E_RNA) where: Base-Base interactions energy: -259.200 where: short stacking energy: -114.560 Base-Backbone interact. energy: -0.259 local terms energy: -115.886986 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -379.137207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.137207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.137207 (E_RNA) where: Base-Base interactions energy: -253.103 where: short stacking energy: -130.785 Base-Backbone interact. energy: -0.023 local terms energy: -126.011201 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -37.735 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: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -369.487211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.487211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.487211 (E_RNA) where: Base-Base interactions energy: -252.520 where: short stacking energy: -117.351 Base-Backbone interact. energy: -0.072 local terms energy: -116.895176 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -31.311 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: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -212.177731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.177731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.177731 (E_RNA) where: Base-Base interactions energy: -130.410 where: short stacking energy: -62.667 Base-Backbone interact. energy: 5.555 local terms energy: -87.322659 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -246.116798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.116798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.116798 (E_RNA) where: Base-Base interactions energy: -161.317 where: short stacking energy: -78.459 Base-Backbone interact. energy: 0.160 local terms energy: -84.959709 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -13.533 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: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -142.854675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.854675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.854675 (E_RNA) where: Base-Base interactions energy: -63.450 where: short stacking energy: -63.450 Base-Backbone interact. energy: -0.634 local terms energy: -78.770742 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -8.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -118.297362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.297362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.297362 (E_RNA) where: Base-Base interactions energy: -44.499 where: short stacking energy: -31.659 Base-Backbone interact. energy: -0.811 local terms energy: -72.987682 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: 1.906 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: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -400.923006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.923006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.923006 (E_RNA) where: Base-Base interactions energy: -272.572 where: short stacking energy: -125.123 Base-Backbone interact. energy: -0.758 local terms energy: -127.593053 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -20.507 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: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -394.435261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.435261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.435261 (E_RNA) where: Base-Base interactions energy: -271.379 where: short stacking energy: -129.142 Base-Backbone interact. energy: -0.065 local terms energy: -122.991422 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -346.528994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.528994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.528994 (E_RNA) where: Base-Base interactions energy: -228.091 where: short stacking energy: -106.471 Base-Backbone interact. energy: -0.466 local terms energy: -117.972003 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -29.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -377.330067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.330067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.330067 (E_RNA) where: Base-Base interactions energy: -252.047 where: short stacking energy: -123.191 Base-Backbone interact. energy: -0.179 local terms energy: -125.104428 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -34.217 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: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -364.461075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.461075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.461075 (E_RNA) where: Base-Base interactions energy: -251.630 where: short stacking energy: -105.293 Base-Backbone interact. energy: -0.166 local terms energy: -112.665018 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -28.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -371.632783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.632783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.632783 (E_RNA) where: Base-Base interactions energy: -264.113 where: short stacking energy: -122.115 Base-Backbone interact. energy: 1.044 local terms energy: -108.563292 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -32.101 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: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -238.906046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.906046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.906046 (E_RNA) where: Base-Base interactions energy: -156.098 where: short stacking energy: -65.329 Base-Backbone interact. energy: -0.487 local terms energy: -82.320643 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -10.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -241.763595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.763595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.763595 (E_RNA) where: Base-Base interactions energy: -158.943 where: short stacking energy: -71.008 Base-Backbone interact. energy: 0.941 local terms energy: -83.761604 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -12.689 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: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -151.842166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.842166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.842166 (E_RNA) where: Base-Base interactions energy: -77.051 where: short stacking energy: -74.260 Base-Backbone interact. energy: -0.076 local terms energy: -74.715223 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -10.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -132.938958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.938958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.938958 (E_RNA) where: Base-Base interactions energy: -46.666 where: short stacking energy: -36.132 Base-Backbone interact. energy: -0.111 local terms energy: -86.161462 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -16.776 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: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -406.837932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.837932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.837932 (E_RNA) where: Base-Base interactions energy: -276.353 where: short stacking energy: -122.115 Base-Backbone interact. energy: 2.379 local terms energy: -132.863646 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -402.217740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.217740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.217740 (E_RNA) where: Base-Base interactions energy: -267.561 where: short stacking energy: -120.883 Base-Backbone interact. energy: -0.242 local terms energy: -134.414963 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -396.735536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.735536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.735536 (E_RNA) where: Base-Base interactions energy: -271.269 where: short stacking energy: -126.434 Base-Backbone interact. energy: -0.001 local terms energy: -125.466091 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -35.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -356.953783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.953783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.953783 (E_RNA) where: Base-Base interactions energy: -237.141 where: short stacking energy: -115.578 Base-Backbone interact. energy: -0.093 local terms energy: -119.719495 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -19.000 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: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -367.785979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.785979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.785979 (E_RNA) where: Base-Base interactions energy: -254.369 where: short stacking energy: -113.472 Base-Backbone interact. energy: -0.293 local terms energy: -113.123306 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -25.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -367.644562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.644562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.644562 (E_RNA) where: Base-Base interactions energy: -255.417 where: short stacking energy: -113.219 Base-Backbone interact. energy: -1.199 local terms energy: -111.028876 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -253.878156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.878156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.878156 (E_RNA) where: Base-Base interactions energy: -160.391 where: short stacking energy: -82.081 Base-Backbone interact. energy: -1.603 local terms energy: -91.884791 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -16.490 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: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -227.278930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.278930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.278930 (E_RNA) where: Base-Base interactions energy: -142.003 where: short stacking energy: -69.942 Base-Backbone interact. energy: 0.027 local terms energy: -85.303527 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -13.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -132.888037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.888037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.888037 (E_RNA) where: Base-Base interactions energy: -50.555 where: short stacking energy: -44.310 Base-Backbone interact. energy: 0.687 local terms energy: -83.020394 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -6.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -128.668406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.668406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.668406 (E_RNA) where: Base-Base interactions energy: -57.811 where: short stacking energy: -50.166 Base-Backbone interact. energy: -0.343 local terms energy: -70.514545 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -1.432 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: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -414.136236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.136236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.136236 (E_RNA) where: Base-Base interactions energy: -278.774 where: short stacking energy: -124.286 Base-Backbone interact. energy: -1.882 local terms energy: -133.479756 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -409.549301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.549301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.549301 (E_RNA) where: Base-Base interactions energy: -282.152 where: short stacking energy: -129.586 Base-Backbone interact. energy: -0.002 local terms energy: -127.395317 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -389.055818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.055818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.055818 (E_RNA) where: Base-Base interactions energy: -260.712 where: short stacking energy: -128.723 Base-Backbone interact. energy: -0.289 local terms energy: -128.055398 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -379.220967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.220967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.220967 (E_RNA) where: Base-Base interactions energy: -265.569 where: short stacking energy: -118.125 Base-Backbone interact. energy: -0.187 local terms energy: -113.464916 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -35.941 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: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -354.926450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.926450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.926450 (E_RNA) where: Base-Base interactions energy: -228.227 where: short stacking energy: -104.319 Base-Backbone interact. energy: -0.080 local terms energy: -126.618936 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -33.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -379.704819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.704819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.704819 (E_RNA) where: Base-Base interactions energy: -267.309 where: short stacking energy: -111.569 Base-Backbone interact. energy: -0.783 local terms energy: -111.612433 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -30.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -274.737839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.737839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.737839 (E_RNA) where: Base-Base interactions energy: -173.347 where: short stacking energy: -87.429 Base-Backbone interact. energy: -0.384 local terms energy: -101.007085 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -17.895 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: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -222.078236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.078236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.078236 (E_RNA) where: Base-Base interactions energy: -142.218 where: short stacking energy: -74.893 Base-Backbone interact. energy: 1.453 local terms energy: -81.313071 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -10.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -126.708700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.708700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.708700 (E_RNA) where: Base-Base interactions energy: -54.185 where: short stacking energy: -52.805 Base-Backbone interact. energy: -0.362 local terms energy: -72.161010 where: bonds (distance) C4'-P energy: -10.484 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -1.605 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: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -116.956460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.956460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.956460 (E_RNA) where: Base-Base interactions energy: -58.867 where: short stacking energy: -47.158 Base-Backbone interact. energy: 0.398 local terms energy: -58.487837 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -11.420 flat angles P-C4'-P energy: -4.584 tors. eta vs tors. theta energy: -2.554 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: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -402.682223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.682223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.682223 (E_RNA) where: Base-Base interactions energy: -273.177 where: short stacking energy: -129.161 Base-Backbone interact. energy: 1.245 local terms energy: -130.750167 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -34.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -405.773286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.773286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.773286 (E_RNA) where: Base-Base interactions energy: -275.441 where: short stacking energy: -128.619 Base-Backbone interact. energy: -0.002 local terms energy: -130.330376 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -38.002 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: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -389.315259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.315259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.315259 (E_RNA) where: Base-Base interactions energy: -266.434 where: short stacking energy: -132.159 Base-Backbone interact. energy: 1.484 local terms energy: -124.366190 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -394.728738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.728738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.728738 (E_RNA) where: Base-Base interactions energy: -275.629 where: short stacking energy: -124.030 Base-Backbone interact. energy: -0.733 local terms energy: -118.367231 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -359.384312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.384312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.384312 (E_RNA) where: Base-Base interactions energy: -245.777 where: short stacking energy: -114.631 Base-Backbone interact. energy: -0.447 local terms energy: -113.160385 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -16.148 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: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -341.482072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.482072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.482072 (E_RNA) where: Base-Base interactions energy: -224.592 where: short stacking energy: -114.843 Base-Backbone interact. energy: -0.347 local terms energy: -116.543041 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -29.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -236.863799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.863799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.863799 (E_RNA) where: Base-Base interactions energy: -145.735 where: short stacking energy: -80.377 Base-Backbone interact. energy: -0.139 local terms energy: -90.990205 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -11.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -220.560490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.560490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.560490 (E_RNA) where: Base-Base interactions energy: -125.758 where: short stacking energy: -54.082 Base-Backbone interact. energy: -0.162 local terms energy: -94.639608 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -16.347 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: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -142.725077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.725077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.725077 (E_RNA) where: Base-Base interactions energy: -66.180 where: short stacking energy: -63.719 Base-Backbone interact. energy: 0.012 local terms energy: -76.557643 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -10.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -127.296594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.296594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.296594 (E_RNA) where: Base-Base interactions energy: -47.621 where: short stacking energy: -45.544 Base-Backbone interact. energy: -0.231 local terms energy: -79.444349 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -1.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -405.625687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.625687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.625687 (E_RNA) where: Base-Base interactions energy: -275.262 where: short stacking energy: -131.291 Base-Backbone interact. energy: -0.003 local terms energy: -130.361374 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -401.391657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.391657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.391657 (E_RNA) where: Base-Base interactions energy: -277.521 where: short stacking energy: -129.875 Base-Backbone interact. energy: -0.309 local terms energy: -123.561188 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -31.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -393.252320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.252320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.252320 (E_RNA) where: Base-Base interactions energy: -273.159 where: short stacking energy: -130.472 Base-Backbone interact. energy: -0.084 local terms energy: -120.009585 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -367.383633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.383633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.383633 (E_RNA) where: Base-Base interactions energy: -260.994 where: short stacking energy: -124.484 Base-Backbone interact. energy: -0.296 local terms energy: -106.093884 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -29.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -383.824935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.824935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.824935 (E_RNA) where: Base-Base interactions energy: -269.008 where: short stacking energy: -118.545 Base-Backbone interact. energy: -0.020 local terms energy: -114.796659 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -30.604 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: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -338.280186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.280186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.280186 (E_RNA) where: Base-Base interactions energy: -229.092 where: short stacking energy: -98.339 Base-Backbone interact. energy: -0.136 local terms energy: -109.051936 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -29.342 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: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -236.150877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.150877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.150877 (E_RNA) where: Base-Base interactions energy: -134.524 where: short stacking energy: -70.278 Base-Backbone interact. energy: -0.181 local terms energy: -101.445516 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -13.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -230.836568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.836568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.836568 (E_RNA) where: Base-Base interactions energy: -139.434 where: short stacking energy: -73.330 Base-Backbone interact. energy: 1.496 local terms energy: -92.898456 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -13.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -138.222840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.222840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.222840 (E_RNA) where: Base-Base interactions energy: -62.061 where: short stacking energy: -45.330 Base-Backbone interact. energy: 0.515 local terms energy: -76.676638 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -2.091 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: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -126.794525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.794525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.794525 (E_RNA) where: Base-Base interactions energy: -56.970 where: short stacking energy: -46.756 Base-Backbone interact. energy: -0.571 local terms energy: -69.253304 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -9.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -408.688142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.688142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.688142 (E_RNA) where: Base-Base interactions energy: -284.077 where: short stacking energy: -123.179 Base-Backbone interact. energy: -0.325 local terms energy: -124.285315 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -17.135 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: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -392.446226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.446226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.446226 (E_RNA) where: Base-Base interactions energy: -263.247 where: short stacking energy: -123.211 Base-Backbone interact. energy: -0.851 local terms energy: -128.348314 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -32.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -399.843576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.843576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.843576 (E_RNA) where: Base-Base interactions energy: -269.740 where: short stacking energy: -124.397 Base-Backbone interact. energy: -0.503 local terms energy: -129.601409 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -34.613 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: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -377.227183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.227183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.227183 (E_RNA) where: Base-Base interactions energy: -254.135 where: short stacking energy: -108.829 Base-Backbone interact. energy: 0.239 local terms energy: -123.331438 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -31.972 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: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -368.141625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.141625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.141625 (E_RNA) where: Base-Base interactions energy: -248.266 where: short stacking energy: -109.899 Base-Backbone interact. energy: 0.071 local terms energy: -119.946892 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -327.828005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.828005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.828005 (E_RNA) where: Base-Base interactions energy: -220.780 where: short stacking energy: -108.096 Base-Backbone interact. energy: -0.105 local terms energy: -106.942447 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -27.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -239.049471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.049471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.049471 (E_RNA) where: Base-Base interactions energy: -137.203 where: short stacking energy: -72.537 Base-Backbone interact. energy: -0.360 local terms energy: -101.486421 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -15.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -215.335357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.335357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.335357 (E_RNA) where: Base-Base interactions energy: -123.671 where: short stacking energy: -77.612 Base-Backbone interact. energy: 0.176 local terms energy: -91.839980 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -16.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -129.942596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.942596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.942596 (E_RNA) where: Base-Base interactions energy: -56.155 where: short stacking energy: -52.824 Base-Backbone interact. energy: -0.959 local terms energy: -72.828089 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -13.009 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -2.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -112.944797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.944797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.944797 (E_RNA) where: Base-Base interactions energy: -37.580 where: short stacking energy: -36.912 Base-Backbone interact. energy: -0.887 local terms energy: -74.477052 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -6.033 tors. eta vs tors. theta energy: 0.668 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: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -405.545536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.545536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.545536 (E_RNA) where: Base-Base interactions energy: -271.553 where: short stacking energy: -131.841 Base-Backbone interact. energy: -0.095 local terms energy: -133.898213 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -392.030919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.030919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.030919 (E_RNA) where: Base-Base interactions energy: -264.011 where: short stacking energy: -125.702 Base-Backbone interact. energy: -0.059 local terms energy: -127.960880 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -33.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -391.909374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.909374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.909374 (E_RNA) where: Base-Base interactions energy: -278.269 where: short stacking energy: -117.447 Base-Backbone interact. energy: -0.901 local terms energy: -112.738926 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -28.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -377.359300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.359300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.359300 (E_RNA) where: Base-Base interactions energy: -256.025 where: short stacking energy: -119.309 Base-Backbone interact. energy: -0.011 local terms energy: -121.322671 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -19.571 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: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -380.731213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.731213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.731213 (E_RNA) where: Base-Base interactions energy: -257.756 where: short stacking energy: -117.217 Base-Backbone interact. energy: -0.152 local terms energy: -122.823579 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -33.573 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: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -338.144920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.144920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.144920 (E_RNA) where: Base-Base interactions energy: -234.286 where: short stacking energy: -116.463 Base-Backbone interact. energy: -0.109 local terms energy: -103.749322 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -31.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -247.429280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.429280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.429280 (E_RNA) where: Base-Base interactions energy: -163.764 where: short stacking energy: -85.305 Base-Backbone interact. energy: -0.288 local terms energy: -83.377781 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -17.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -198.159656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.159656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.159656 (E_RNA) where: Base-Base interactions energy: -110.723 where: short stacking energy: -76.207 Base-Backbone interact. energy: 0.017 local terms energy: -87.453585 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -8.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -175.503433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.503433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.503433 (E_RNA) where: Base-Base interactions energy: -98.981 where: short stacking energy: -54.531 Base-Backbone interact. energy: 0.692 local terms energy: -77.214835 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -2.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -118.389380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.389380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.389380 (E_RNA) where: Base-Base interactions energy: -57.220 where: short stacking energy: -48.117 Base-Backbone interact. energy: -0.111 local terms energy: -61.058533 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -6.338 tors. eta vs tors. theta energy: -4.358 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: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -403.090636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.090636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.090636 (E_RNA) where: Base-Base interactions energy: -270.449 where: short stacking energy: -128.760 Base-Backbone interact. energy: -1.421 local terms energy: -131.220236 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -403.483617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.483617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.483617 (E_RNA) where: Base-Base interactions energy: -270.412 where: short stacking energy: -124.958 Base-Backbone interact. energy: -0.330 local terms energy: -132.741002 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -17.725 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: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -374.159636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.159636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.159636 (E_RNA) where: Base-Base interactions energy: -257.665 where: short stacking energy: -114.711 Base-Backbone interact. energy: -0.088 local terms energy: -116.406559 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -390.684784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.684784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.684784 (E_RNA) where: Base-Base interactions energy: -268.685 where: short stacking energy: -116.886 Base-Backbone interact. energy: -1.133 local terms energy: -120.867255 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -31.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -381.484167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.484167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.484167 (E_RNA) where: Base-Base interactions energy: -257.606 where: short stacking energy: -116.283 Base-Backbone interact. energy: -0.017 local terms energy: -123.861188 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -17.128 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: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -344.092549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.092549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.092549 (E_RNA) where: Base-Base interactions energy: -231.704 where: short stacking energy: -114.733 Base-Backbone interact. energy: -0.600 local terms energy: -111.788446 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -29.648 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: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -245.591358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.591358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.591358 (E_RNA) where: Base-Base interactions energy: -152.239 where: short stacking energy: -66.246 Base-Backbone interact. energy: -0.616 local terms energy: -92.736629 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -13.656 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: 422 Temperature: 1.250000 Total energy: -212.162723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.162723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.162723 (E_RNA) where: Base-Base interactions energy: -119.281 where: short stacking energy: -74.510 Base-Backbone interact. energy: -0.911 local terms energy: -91.970711 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -9.199 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: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -163.951154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.951154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.951154 (E_RNA) where: Base-Base interactions energy: -74.413 where: short stacking energy: -74.197 Base-Backbone interact. energy: -0.334 local terms energy: -89.204472 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -12.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -138.417313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.417313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.417313 (E_RNA) where: Base-Base interactions energy: -65.114 where: short stacking energy: -50.774 Base-Backbone interact. energy: -0.291 local terms energy: -73.012193 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -0.983 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: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -399.890478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.890478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.890478 (E_RNA) where: Base-Base interactions energy: -269.928 where: short stacking energy: -137.434 Base-Backbone interact. energy: -0.051 local terms energy: -129.910917 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -402.088458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.088458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.088458 (E_RNA) where: Base-Base interactions energy: -279.971 where: short stacking energy: -124.988 Base-Backbone interact. energy: -0.007 local terms energy: -122.110810 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -381.067000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.067000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.067000 (E_RNA) where: Base-Base interactions energy: -261.059 where: short stacking energy: -133.439 Base-Backbone interact. energy: -0.502 local terms energy: -119.505399 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -378.709444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.709444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.709444 (E_RNA) where: Base-Base interactions energy: -261.331 where: short stacking energy: -116.873 Base-Backbone interact. energy: -0.109 local terms energy: -117.269299 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -32.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -384.670285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.670285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.670285 (E_RNA) where: Base-Base interactions energy: -264.543 where: short stacking energy: -121.047 Base-Backbone interact. energy: -0.105 local terms energy: -120.022069 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -341.726584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.726584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.726584 (E_RNA) where: Base-Base interactions energy: -232.242 where: short stacking energy: -116.273 Base-Backbone interact. energy: -0.011 local terms energy: -109.473323 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -33.722 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: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -252.580046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.580046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.580046 (E_RNA) where: Base-Base interactions energy: -150.510 where: short stacking energy: -85.378 Base-Backbone interact. energy: 0.402 local terms energy: -102.471909 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -21.504 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: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -261.548748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.548748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.548748 (E_RNA) where: Base-Base interactions energy: -180.865 where: short stacking energy: -89.680 Base-Backbone interact. energy: 0.391 local terms energy: -81.074467 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -4.076 tors. eta vs tors. theta energy: -16.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -138.650376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.650376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.650376 (E_RNA) where: Base-Base interactions energy: -64.129 where: short stacking energy: -59.658 Base-Backbone interact. energy: -0.086 local terms energy: -74.435463 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -6.192 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: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -119.517745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.517745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.517745 (E_RNA) where: Base-Base interactions energy: -51.664 where: short stacking energy: -52.086 Base-Backbone interact. energy: -0.521 local terms energy: -67.332942 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -4.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -404.670739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.670739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.670739 (E_RNA) where: Base-Base interactions energy: -269.180 where: short stacking energy: -128.484 Base-Backbone interact. energy: -0.526 local terms energy: -134.964641 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -20.868 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: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -399.578070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.578070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.578070 (E_RNA) where: Base-Base interactions energy: -266.235 where: short stacking energy: -131.067 Base-Backbone interact. energy: -0.241 local terms energy: -133.101331 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -386.391173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.391173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.391173 (E_RNA) where: Base-Base interactions energy: -270.123 where: short stacking energy: -119.503 Base-Backbone interact. energy: -0.429 local terms energy: -115.839754 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -383.895603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.895603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.895603 (E_RNA) where: Base-Base interactions energy: -255.163 where: short stacking energy: -124.436 Base-Backbone interact. energy: -2.332 local terms energy: -126.400072 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -372.494644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.494644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.494644 (E_RNA) where: Base-Base interactions energy: -248.947 where: short stacking energy: -111.173 Base-Backbone interact. energy: -0.326 local terms energy: -123.221707 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -16.392 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: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -345.358911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.358911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.358911 (E_RNA) where: Base-Base interactions energy: -226.532 where: short stacking energy: -107.849 Base-Backbone interact. energy: -0.040 local terms energy: -118.786722 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -267.656855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.656855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.656855 (E_RNA) where: Base-Base interactions energy: -185.091 where: short stacking energy: -87.947 Base-Backbone interact. energy: -1.324 local terms energy: -81.242121 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -13.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -225.652757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.652757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.652757 (E_RNA) where: Base-Base interactions energy: -134.515 where: short stacking energy: -68.633 Base-Backbone interact. energy: -0.293 local terms energy: -90.845139 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -11.363 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: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -137.193646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.193646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.193646 (E_RNA) where: Base-Base interactions energy: -70.939 where: short stacking energy: -44.474 Base-Backbone interact. energy: -0.310 local terms energy: -65.944797 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -3.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -138.879193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.879193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.879193 (E_RNA) where: Base-Base interactions energy: -55.514 where: short stacking energy: -54.962 Base-Backbone interact. energy: -0.350 local terms energy: -83.015024 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -7.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -410.210048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.210048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.210048 (E_RNA) where: Base-Base interactions energy: -282.536 where: short stacking energy: -126.640 Base-Backbone interact. energy: -0.826 local terms energy: -126.848164 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -415.485961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.485961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.485961 (E_RNA) where: Base-Base interactions energy: -290.582 where: short stacking energy: -125.172 Base-Backbone interact. energy: -0.172 local terms energy: -124.731826 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -392.284405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.284405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.284405 (E_RNA) where: Base-Base interactions energy: -271.276 where: short stacking energy: -127.106 Base-Backbone interact. energy: -0.714 local terms energy: -120.294997 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -32.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -380.692051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.692051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.692051 (E_RNA) where: Base-Base interactions energy: -257.712 where: short stacking energy: -118.537 Base-Backbone interact. energy: -0.070 local terms energy: -122.910681 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -17.645 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: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -372.673371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.673371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.673371 (E_RNA) where: Base-Base interactions energy: -247.821 where: short stacking energy: -120.180 Base-Backbone interact. energy: -0.093 local terms energy: -124.759425 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -37.159 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: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -356.173343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.173343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.173343 (E_RNA) where: Base-Base interactions energy: -244.333 where: short stacking energy: -122.521 Base-Backbone interact. energy: -0.129 local terms energy: -111.711428 where: bonds (distance) C4'-P energy: -9.730 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -18.395 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: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -298.048910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.048910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.048910 (E_RNA) where: Base-Base interactions energy: -199.607 where: short stacking energy: -99.340 Base-Backbone interact. energy: -0.649 local terms energy: -97.793357 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -18.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -244.190644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.190644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.190644 (E_RNA) where: Base-Base interactions energy: -148.341 where: short stacking energy: -71.287 Base-Backbone interact. energy: -0.228 local terms energy: -95.621755 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -16.572 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: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -120.805314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.805314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.805314 (E_RNA) where: Base-Base interactions energy: -54.085 where: short stacking energy: -53.232 Base-Backbone interact. energy: -0.387 local terms energy: -66.333506 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: 0.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -121.591071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.591071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.591071 (E_RNA) where: Base-Base interactions energy: -36.596 where: short stacking energy: -34.608 Base-Backbone interact. energy: -0.416 local terms energy: -84.579160 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -6.668 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: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -407.481989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.481989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.481989 (E_RNA) where: Base-Base interactions energy: -282.488 where: short stacking energy: -126.039 Base-Backbone interact. energy: -0.591 local terms energy: -124.402930 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -410.810999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.810999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.810999 (E_RNA) where: Base-Base interactions energy: -285.847 where: short stacking energy: -131.355 Base-Backbone interact. energy: -0.311 local terms energy: -124.652942 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -35.832 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: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -397.457865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.457865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.457865 (E_RNA) where: Base-Base interactions energy: -261.537 where: short stacking energy: -130.017 Base-Backbone interact. energy: -0.001 local terms energy: -135.920280 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -23.399 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: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -367.689161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.689161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.689161 (E_RNA) where: Base-Base interactions energy: -249.967 where: short stacking energy: -117.849 Base-Backbone interact. energy: -0.462 local terms energy: -117.259910 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -33.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -356.123629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.123629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.123629 (E_RNA) where: Base-Base interactions energy: -237.736 where: short stacking energy: -111.927 Base-Backbone interact. energy: 1.631 local terms energy: -120.018720 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -32.639 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: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -333.078377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.078377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.078377 (E_RNA) where: Base-Base interactions energy: -223.330 where: short stacking energy: -102.203 Base-Backbone interact. energy: -0.603 local terms energy: -109.145814 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -26.078 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: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -234.170183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.170183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.170183 (E_RNA) where: Base-Base interactions energy: -148.071 where: short stacking energy: -65.706 Base-Backbone interact. energy: -0.452 local terms energy: -85.646963 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -10.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -276.728509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.728509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.728509 (E_RNA) where: Base-Base interactions energy: -177.905 where: short stacking energy: -83.257 Base-Backbone interact. energy: -0.086 local terms energy: -98.738012 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -20.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -144.718295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.718295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.718295 (E_RNA) where: Base-Base interactions energy: -64.736 where: short stacking energy: -64.736 Base-Backbone interact. energy: -0.018 local terms energy: -79.964764 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -12.148 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: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -126.797502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.797502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.797502 (E_RNA) where: Base-Base interactions energy: -59.150 where: short stacking energy: -59.150 Base-Backbone interact. energy: 0.185 local terms energy: -67.832878 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: 0.622 tors. eta vs tors. theta energy: -5.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -415.534220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.534220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.534220 (E_RNA) where: Base-Base interactions energy: -284.554 where: short stacking energy: -125.340 Base-Backbone interact. energy: 0.349 local terms energy: -131.329540 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -32.128 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: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -398.286430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.286430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.286430 (E_RNA) where: Base-Base interactions energy: -271.022 where: short stacking energy: -126.822 Base-Backbone interact. energy: -0.017 local terms energy: -127.247125 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -392.553068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.553068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.553068 (E_RNA) where: Base-Base interactions energy: -278.403 where: short stacking energy: -115.019 Base-Backbone interact. energy: 0.722 local terms energy: -114.871846 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -363.481058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.481058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.481058 (E_RNA) where: Base-Base interactions energy: -253.321 where: short stacking energy: -122.527 Base-Backbone interact. energy: -0.577 local terms energy: -109.582583 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -31.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -363.920190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.920190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.920190 (E_RNA) where: Base-Base interactions energy: -256.604 where: short stacking energy: -111.167 Base-Backbone interact. energy: -0.312 local terms energy: -107.004466 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -26.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -334.898182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.898182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.898182 (E_RNA) where: Base-Base interactions energy: -219.159 where: short stacking energy: -99.808 Base-Backbone interact. energy: 1.553 local terms energy: -117.291878 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -28.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -245.650779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.650779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.650779 (E_RNA) where: Base-Base interactions energy: -156.917 where: short stacking energy: -79.391 Base-Backbone interact. energy: -0.606 local terms energy: -88.126874 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -15.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -305.215046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.215046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.215046 (E_RNA) where: Base-Base interactions energy: -198.574 where: short stacking energy: -96.572 Base-Backbone interact. energy: -0.165 local terms energy: -106.475274 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -9.771 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: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -123.820335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.820335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.820335 (E_RNA) where: Base-Base interactions energy: -47.509 where: short stacking energy: -47.165 Base-Backbone interact. energy: -0.073 local terms energy: -76.238325 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -0.735 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: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -128.081759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.081759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.081759 (E_RNA) where: Base-Base interactions energy: -53.580 where: short stacking energy: -40.904 Base-Backbone interact. energy: -0.356 local terms energy: -74.145653 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -3.081 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: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -407.289858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.289858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.289858 (E_RNA) where: Base-Base interactions energy: -275.367 where: short stacking energy: -125.667 Base-Backbone interact. energy: -0.103 local terms energy: -131.819884 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -38.277 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: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -409.041139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.041139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.041139 (E_RNA) where: Base-Base interactions energy: -285.908 where: short stacking energy: -124.788 Base-Backbone interact. energy: -0.528 local terms energy: -122.605254 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -33.707 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: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -384.706715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.706715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.706715 (E_RNA) where: Base-Base interactions energy: -264.247 where: short stacking energy: -116.658 Base-Backbone interact. energy: -0.881 local terms energy: -119.578936 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -385.185141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.185141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.185141 (E_RNA) where: Base-Base interactions energy: -259.564 where: short stacking energy: -116.925 Base-Backbone interact. energy: -0.072 local terms energy: -125.549228 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -32.854 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: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -321.415288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.415288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.415288 (E_RNA) where: Base-Base interactions energy: -216.445 where: short stacking energy: -101.570 Base-Backbone interact. energy: -0.361 local terms energy: -104.609778 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -25.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -370.942436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.942436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.942436 (E_RNA) where: Base-Base interactions energy: -248.479 where: short stacking energy: -104.496 Base-Backbone interact. energy: -0.277 local terms energy: -122.186354 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -19.251 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: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -308.770752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.770752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.770752 (E_RNA) where: Base-Base interactions energy: -209.229 where: short stacking energy: -108.947 Base-Backbone interact. energy: -0.032 local terms energy: -99.510399 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -28.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -245.104539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.104539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.104539 (E_RNA) where: Base-Base interactions energy: -146.280 where: short stacking energy: -73.546 Base-Backbone interact. energy: -0.333 local terms energy: -98.491580 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -18.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -123.673560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.673560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.673560 (E_RNA) where: Base-Base interactions energy: -56.849 where: short stacking energy: -41.956 Base-Backbone interact. energy: 0.000 local terms energy: -66.824572 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -11.378 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -0.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -121.977356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.977356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.977356 (E_RNA) where: Base-Base interactions energy: -49.423 where: short stacking energy: -36.088 Base-Backbone interact. energy: 1.824 local terms energy: -74.377693 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -0.118 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: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -409.867737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.867737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.867737 (E_RNA) where: Base-Base interactions energy: -281.570 where: short stacking energy: -124.290 Base-Backbone interact. energy: -0.041 local terms energy: -128.256054 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -407.832746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.832746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.832746 (E_RNA) where: Base-Base interactions energy: -279.081 where: short stacking energy: -122.035 Base-Backbone interact. energy: -0.042 local terms energy: -128.710308 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -33.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -382.012383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.012383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.012383 (E_RNA) where: Base-Base interactions energy: -255.264 where: short stacking energy: -125.115 Base-Backbone interact. energy: -0.715 local terms energy: -126.033059 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -34.892 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: 429 Temperature: 1.050000 Total energy: -381.113636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.113636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.113636 (E_RNA) where: Base-Base interactions energy: -256.969 where: short stacking energy: -121.430 Base-Backbone interact. energy: -0.250 local terms energy: -123.894566 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -36.345 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: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -325.445914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.445914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.445914 (E_RNA) where: Base-Base interactions energy: -218.344 where: short stacking energy: -107.610 Base-Backbone interact. energy: -0.293 local terms energy: -106.808748 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -27.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -347.000816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.000816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.000816 (E_RNA) where: Base-Base interactions energy: -231.718 where: short stacking energy: -112.963 Base-Backbone interact. energy: -0.193 local terms energy: -115.090588 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -31.522 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: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -316.647625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.647625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.647625 (E_RNA) where: Base-Base interactions energy: -198.899 where: short stacking energy: -109.228 Base-Backbone interact. energy: -0.039 local terms energy: -117.709801 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -226.647065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.647065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.647065 (E_RNA) where: Base-Base interactions energy: -141.269 where: short stacking energy: -64.454 Base-Backbone interact. energy: -1.063 local terms energy: -84.315299 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -5.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -139.890278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.890278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.890278 (E_RNA) where: Base-Base interactions energy: -54.458 where: short stacking energy: -54.178 Base-Backbone interact. energy: -0.224 local terms energy: -85.208475 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -13.058 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: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -127.321222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.321222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.321222 (E_RNA) where: Base-Base interactions energy: -47.274 where: short stacking energy: -31.113 Base-Backbone interact. energy: -0.100 local terms energy: -79.947224 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -0.764 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: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -408.897157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.897157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.897157 (E_RNA) where: Base-Base interactions energy: -271.476 where: short stacking energy: -124.420 Base-Backbone interact. energy: -0.265 local terms energy: -137.156363 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -37.463 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: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -400.687485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.687485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.687485 (E_RNA) where: Base-Base interactions energy: -279.198 where: short stacking energy: -129.513 Base-Backbone interact. energy: -0.312 local terms energy: -121.177912 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -33.860 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: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -393.614035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.614035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.614035 (E_RNA) where: Base-Base interactions energy: -270.499 where: short stacking energy: -129.103 Base-Backbone interact. energy: -0.302 local terms energy: -122.813335 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -20.432 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: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -391.531957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.531957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.531957 (E_RNA) where: Base-Base interactions energy: -266.072 where: short stacking energy: -117.914 Base-Backbone interact. energy: -0.455 local terms energy: -125.004877 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -381.651295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.651295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.651295 (E_RNA) where: Base-Base interactions energy: -269.408 where: short stacking energy: -119.372 Base-Backbone interact. energy: 0.549 local terms energy: -112.791943 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -321.407194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.407194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.407194 (E_RNA) where: Base-Base interactions energy: -222.121 where: short stacking energy: -101.417 Base-Backbone interact. energy: -0.041 local terms energy: -99.245462 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -24.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -321.708674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.708674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.708674 (E_RNA) where: Base-Base interactions energy: -215.736 where: short stacking energy: -101.977 Base-Backbone interact. energy: 0.299 local terms energy: -106.271691 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -30.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -224.458487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.458487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.458487 (E_RNA) where: Base-Base interactions energy: -119.448 where: short stacking energy: -56.676 Base-Backbone interact. energy: -0.206 local terms energy: -104.804692 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -16.276 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: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -144.476234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.476234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.476234 (E_RNA) where: Base-Base interactions energy: -63.034 where: short stacking energy: -49.776 Base-Backbone interact. energy: -2.950 local terms energy: -78.492445 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -1.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -128.786990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.786990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.786990 (E_RNA) where: Base-Base interactions energy: -60.687 where: short stacking energy: -60.687 Base-Backbone interact. energy: -0.387 local terms energy: -67.713245 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -7.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -406.557129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.557129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.557129 (E_RNA) where: Base-Base interactions energy: -276.839 where: short stacking energy: -126.144 Base-Backbone interact. energy: -1.308 local terms energy: -128.410291 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -21.072 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: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -378.771564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.771564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.771564 (E_RNA) where: Base-Base interactions energy: -252.010 where: short stacking energy: -125.806 Base-Backbone interact. energy: -0.122 local terms energy: -126.639660 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -393.539951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.539951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.539951 (E_RNA) where: Base-Base interactions energy: -263.826 where: short stacking energy: -123.887 Base-Backbone interact. energy: 1.434 local terms energy: -131.148558 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -34.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -390.261237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.261237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.261237 (E_RNA) where: Base-Base interactions energy: -265.943 where: short stacking energy: -126.266 Base-Backbone interact. energy: -0.001 local terms energy: -124.316970 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -17.239 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: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -371.313008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.313008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.313008 (E_RNA) where: Base-Base interactions energy: -250.031 where: short stacking energy: -115.743 Base-Backbone interact. energy: -0.006 local terms energy: -121.275707 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -31.027 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: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -327.496390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.496390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.496390 (E_RNA) where: Base-Base interactions energy: -215.402 where: short stacking energy: -102.903 Base-Backbone interact. energy: -0.910 local terms energy: -111.184132 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -30.971 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: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -287.855627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.855627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.855627 (E_RNA) where: Base-Base interactions energy: -190.858 where: short stacking energy: -81.721 Base-Backbone interact. energy: -1.289 local terms energy: -95.708982 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -20.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -232.115220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.115220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.115220 (E_RNA) where: Base-Base interactions energy: -131.844 where: short stacking energy: -71.732 Base-Backbone interact. energy: -0.383 local terms energy: -99.887517 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -21.070 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: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -137.767210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.767210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.767210 (E_RNA) where: Base-Base interactions energy: -65.042 where: short stacking energy: -60.284 Base-Backbone interact. energy: 0.266 local terms energy: -72.991095 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -12.271 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -7.560 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: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -131.473170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.473170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.473170 (E_RNA) where: Base-Base interactions energy: -54.950 where: short stacking energy: -54.950 Base-Backbone interact. energy: -0.733 local terms energy: -75.789316 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -7.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -398.768812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.768812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.768812 (E_RNA) where: Base-Base interactions energy: -264.451 where: short stacking energy: -115.329 Base-Backbone interact. energy: -0.800 local terms energy: -133.517750 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -29.854 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: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -391.489282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.489282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.489282 (E_RNA) where: Base-Base interactions energy: -266.656 where: short stacking energy: -119.837 Base-Backbone interact. energy: -0.295 local terms energy: -124.537982 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -32.060 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: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -397.982091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.982091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.982091 (E_RNA) where: Base-Base interactions energy: -270.030 where: short stacking energy: -131.143 Base-Backbone interact. energy: -0.035 local terms energy: -127.917408 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -393.512977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.512977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.512977 (E_RNA) where: Base-Base interactions energy: -273.145 where: short stacking energy: -130.754 Base-Backbone interact. energy: -0.428 local terms energy: -119.939738 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -35.493 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: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -367.927234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.927234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.927234 (E_RNA) where: Base-Base interactions energy: -254.631 where: short stacking energy: -117.306 Base-Backbone interact. energy: -0.326 local terms energy: -112.970645 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -31.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -322.948604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.948604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.948604 (E_RNA) where: Base-Base interactions energy: -224.760 where: short stacking energy: -109.058 Base-Backbone interact. energy: -0.093 local terms energy: -98.096014 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -27.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -259.448723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.448723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.448723 (E_RNA) where: Base-Base interactions energy: -147.819 where: short stacking energy: -86.170 Base-Backbone interact. energy: -0.005 local terms energy: -111.624929 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -26.077 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: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -311.755442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.755442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.755442 (E_RNA) where: Base-Base interactions energy: -207.460 where: short stacking energy: -95.322 Base-Backbone interact. energy: -0.754 local terms energy: -103.540856 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -15.524 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: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -135.679012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.679012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.679012 (E_RNA) where: Base-Base interactions energy: -53.625 where: short stacking energy: -50.371 Base-Backbone interact. energy: -0.452 local terms energy: -81.601665 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -6.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -115.503282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.503282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.503282 (E_RNA) where: Base-Base interactions energy: -46.876 where: short stacking energy: -30.560 Base-Backbone interact. energy: -0.281 local terms energy: -68.345766 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: 1.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -396.764715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.764715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.764715 (E_RNA) where: Base-Base interactions energy: -272.267 where: short stacking energy: -114.204 Base-Backbone interact. energy: 0.614 local terms energy: -125.112047 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -30.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -398.198589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.198589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.198589 (E_RNA) where: Base-Base interactions energy: -274.024 where: short stacking energy: -119.196 Base-Backbone interact. energy: -1.262 local terms energy: -122.913147 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -400.056744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.056744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.056744 (E_RNA) where: Base-Base interactions energy: -271.098 where: short stacking energy: -120.530 Base-Backbone interact. energy: -0.399 local terms energy: -128.559878 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -400.150715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.150715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.150715 (E_RNA) where: Base-Base interactions energy: -274.504 where: short stacking energy: -126.198 Base-Backbone interact. energy: -0.650 local terms energy: -124.997699 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -35.678 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: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -385.037991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.037991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.037991 (E_RNA) where: Base-Base interactions energy: -257.596 where: short stacking energy: -128.496 Base-Backbone interact. energy: -0.048 local terms energy: -127.394676 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -21.863 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: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -322.504146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.504146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.504146 (E_RNA) where: Base-Base interactions energy: -209.306 where: short stacking energy: -113.243 Base-Backbone interact. energy: -0.528 local terms energy: -112.670811 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -31.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -258.359183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.359183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.359183 (E_RNA) where: Base-Base interactions energy: -174.030 where: short stacking energy: -73.827 Base-Backbone interact. energy: -0.611 local terms energy: -83.717852 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -18.120 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: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -299.363568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.363568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.363568 (E_RNA) where: Base-Base interactions energy: -203.887 where: short stacking energy: -104.224 Base-Backbone interact. energy: -0.131 local terms energy: -95.345389 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -25.744 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: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -149.264269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.264269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.264269 (E_RNA) where: Base-Base interactions energy: -66.955 where: short stacking energy: -43.867 Base-Backbone interact. energy: 2.163 local terms energy: -84.472643 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -4.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -149.495447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.495447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.495447 (E_RNA) where: Base-Base interactions energy: -78.968 where: short stacking energy: -55.965 Base-Backbone interact. energy: 1.485 local terms energy: -72.013240 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: 2.739 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: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -393.257563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.257563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.257563 (E_RNA) where: Base-Base interactions energy: -261.340 where: short stacking energy: -120.235 Base-Backbone interact. energy: -0.126 local terms energy: -131.792309 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -32.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -394.260137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.260137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.260137 (E_RNA) where: Base-Base interactions energy: -269.229 where: short stacking energy: -111.522 Base-Backbone interact. energy: -0.159 local terms energy: -124.871581 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -28.287 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: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -390.122636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.122636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.122636 (E_RNA) where: Base-Base interactions energy: -258.553 where: short stacking energy: -131.644 Base-Backbone interact. energy: -0.346 local terms energy: -131.224404 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -17.142 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: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -383.259467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.259467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.259467 (E_RNA) where: Base-Base interactions energy: -264.611 where: short stacking energy: -130.639 Base-Backbone interact. energy: 1.524 local terms energy: -120.171935 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -382.618193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.618193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.618193 (E_RNA) where: Base-Base interactions energy: -258.597 where: short stacking energy: -122.100 Base-Backbone interact. energy: 0.195 local terms energy: -124.215573 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -318.042037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.042037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.042037 (E_RNA) where: Base-Base interactions energy: -217.857 where: short stacking energy: -106.773 Base-Backbone interact. energy: -0.124 local terms energy: -100.060817 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -4.687 tors. eta vs tors. theta energy: -28.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -329.991886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.991886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.991886 (E_RNA) where: Base-Base interactions energy: -227.514 where: short stacking energy: -105.825 Base-Backbone interact. energy: -0.262 local terms energy: -102.216302 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -12.904 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: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -221.916130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.916130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.916130 (E_RNA) where: Base-Base interactions energy: -140.574 where: short stacking energy: -58.135 Base-Backbone interact. energy: -0.101 local terms energy: -81.241187 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -11.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -174.508897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.508897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.508897 (E_RNA) where: Base-Base interactions energy: -96.674 where: short stacking energy: -54.487 Base-Backbone interact. energy: -0.448 local terms energy: -77.387309 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -2.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -167.847090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.847090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.847090 (E_RNA) where: Base-Base interactions energy: -98.992 where: short stacking energy: -58.480 Base-Backbone interact. energy: -0.637 local terms energy: -68.217903 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -11.715 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -5.926 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: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -388.864672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.864672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.864672 (E_RNA) where: Base-Base interactions energy: -270.760 where: short stacking energy: -124.440 Base-Backbone interact. energy: -0.277 local terms energy: -117.827871 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -33.187 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: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -393.344613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.344613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.344613 (E_RNA) where: Base-Base interactions energy: -263.805 where: short stacking energy: -115.326 Base-Backbone interact. energy: -0.018 local terms energy: -129.521753 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -35.480 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: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -395.544650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.544650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.544650 (E_RNA) where: Base-Base interactions energy: -267.221 where: short stacking energy: -111.270 Base-Backbone interact. energy: -1.517 local terms energy: -126.806530 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -389.217522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.217522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.217522 (E_RNA) where: Base-Base interactions energy: -269.474 where: short stacking energy: -134.590 Base-Backbone interact. energy: -1.097 local terms energy: -118.646566 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -397.212567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.212567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.212567 (E_RNA) where: Base-Base interactions energy: -263.670 where: short stacking energy: -131.238 Base-Backbone interact. energy: -0.619 local terms energy: -132.923429 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -34.440 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: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -332.377114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.377114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.377114 (E_RNA) where: Base-Base interactions energy: -224.453 where: short stacking energy: -100.254 Base-Backbone interact. energy: -1.033 local terms energy: -106.890489 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -27.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -334.200443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.200443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.200443 (E_RNA) where: Base-Base interactions energy: -217.363 where: short stacking energy: -112.628 Base-Backbone interact. energy: -0.069 local terms energy: -116.768711 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -28.729 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: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -218.681894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.681894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.681894 (E_RNA) where: Base-Base interactions energy: -138.687 where: short stacking energy: -61.886 Base-Backbone interact. energy: 0.011 local terms energy: -80.006161 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -8.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -135.275466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.275466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.275466 (E_RNA) where: Base-Base interactions energy: -50.537 where: short stacking energy: -44.743 Base-Backbone interact. energy: -0.809 local terms energy: -83.929427 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -7.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -205.921084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.921084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.921084 (E_RNA) where: Base-Base interactions energy: -120.045 where: short stacking energy: -64.402 Base-Backbone interact. energy: -0.021 local terms energy: -85.854166 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -12.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -400.629237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.629237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.629237 (E_RNA) where: Base-Base interactions energy: -272.168 where: short stacking energy: -124.377 Base-Backbone interact. energy: -0.928 local terms energy: -127.533198 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -31.077 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: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -387.322532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.322532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.322532 (E_RNA) where: Base-Base interactions energy: -268.639 where: short stacking energy: -119.312 Base-Backbone interact. energy: -0.100 local terms energy: -118.583004 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -17.445 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: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -397.156734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.156734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.156734 (E_RNA) where: Base-Base interactions energy: -273.518 where: short stacking energy: -129.878 Base-Backbone interact. energy: -0.624 local terms energy: -123.014973 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -391.830840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.830840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.830840 (E_RNA) where: Base-Base interactions energy: -268.669 where: short stacking energy: -118.615 Base-Backbone interact. energy: -0.504 local terms energy: -122.657929 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -19.847 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: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -358.550043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.550043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.550043 (E_RNA) where: Base-Base interactions energy: -238.124 where: short stacking energy: -108.125 Base-Backbone interact. energy: -0.091 local terms energy: -120.335013 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -32.175 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: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -355.523818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.523818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.523818 (E_RNA) where: Base-Base interactions energy: -243.024 where: short stacking energy: -120.223 Base-Backbone interact. energy: -0.044 local terms energy: -112.455791 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -332.514964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.514964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.514964 (E_RNA) where: Base-Base interactions energy: -220.904 where: short stacking energy: -109.821 Base-Backbone interact. energy: -0.179 local terms energy: -111.432152 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -30.694 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: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -228.794276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.794276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.794276 (E_RNA) where: Base-Base interactions energy: -145.906 where: short stacking energy: -70.757 Base-Backbone interact. energy: 0.217 local terms energy: -83.104912 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -9.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -205.982846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.982846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.982846 (E_RNA) where: Base-Base interactions energy: -114.598 where: short stacking energy: -59.300 Base-Backbone interact. energy: -0.152 local terms energy: -91.233372 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -12.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -127.717813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.717813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.717813 (E_RNA) where: Base-Base interactions energy: -53.728 where: short stacking energy: -48.956 Base-Backbone interact. energy: -0.685 local terms energy: -73.305301 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -0.036 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: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -400.913690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.913690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.913690 (E_RNA) where: Base-Base interactions energy: -281.750 where: short stacking energy: -124.436 Base-Backbone interact. energy: -0.637 local terms energy: -118.525958 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -396.934915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.934915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.934915 (E_RNA) where: Base-Base interactions energy: -271.899 where: short stacking energy: -123.784 Base-Backbone interact. energy: -0.392 local terms energy: -124.643957 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -389.889198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.889198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.889198 (E_RNA) where: Base-Base interactions energy: -267.603 where: short stacking energy: -130.770 Base-Backbone interact. energy: -0.935 local terms energy: -121.351716 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -33.152 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: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -382.605834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.605834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.605834 (E_RNA) where: Base-Base interactions energy: -259.429 where: short stacking energy: -129.532 Base-Backbone interact. energy: -0.049 local terms energy: -123.127080 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -373.016013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.016013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.016013 (E_RNA) where: Base-Base interactions energy: -246.058 where: short stacking energy: -118.707 Base-Backbone interact. energy: -0.092 local terms energy: -126.865108 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -345.739800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.739800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.739800 (E_RNA) where: Base-Base interactions energy: -233.288 where: short stacking energy: -110.586 Base-Backbone interact. energy: -0.706 local terms energy: -111.745563 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -30.609 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: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -346.493291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.493291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.493291 (E_RNA) where: Base-Base interactions energy: -235.868 where: short stacking energy: -114.142 Base-Backbone interact. energy: -0.046 local terms energy: -110.579397 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -32.995 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: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -235.998020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.998020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.998020 (E_RNA) where: Base-Base interactions energy: -143.015 where: short stacking energy: -75.260 Base-Backbone interact. energy: -0.075 local terms energy: -92.907498 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -15.503 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: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -212.264405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.264405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.264405 (E_RNA) where: Base-Base interactions energy: -141.999 where: short stacking energy: -62.330 Base-Backbone interact. energy: -0.186 local terms energy: -70.079668 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -7.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -131.933052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.933052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.933052 (E_RNA) where: Base-Base interactions energy: -46.330 where: short stacking energy: -44.634 Base-Backbone interact. energy: -0.621 local terms energy: -84.981966 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -5.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -399.216568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.216568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.216568 (E_RNA) where: Base-Base interactions energy: -273.257 where: short stacking energy: -128.276 Base-Backbone interact. energy: -0.029 local terms energy: -125.930129 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -393.906288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.906288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.906288 (E_RNA) where: Base-Base interactions energy: -279.371 where: short stacking energy: -132.834 Base-Backbone interact. energy: -0.146 local terms energy: -114.389222 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -11.505 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: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -380.252365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.252365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.252365 (E_RNA) where: Base-Base interactions energy: -262.244 where: short stacking energy: -129.160 Base-Backbone interact. energy: -0.838 local terms energy: -117.170650 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -383.769618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.769618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.769618 (E_RNA) where: Base-Base interactions energy: -268.468 where: short stacking energy: -127.788 Base-Backbone interact. energy: 0.272 local terms energy: -115.573902 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -34.502 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: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -350.996707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.996707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.996707 (E_RNA) where: Base-Base interactions energy: -234.323 where: short stacking energy: -111.808 Base-Backbone interact. energy: -0.283 local terms energy: -116.390413 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -30.265 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: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -353.720213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.720213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.720213 (E_RNA) where: Base-Base interactions energy: -244.786 where: short stacking energy: -113.597 Base-Backbone interact. energy: -0.457 local terms energy: -108.477155 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -29.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -332.450175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.450175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.450175 (E_RNA) where: Base-Base interactions energy: -214.071 where: short stacking energy: -105.611 Base-Backbone interact. energy: -0.474 local terms energy: -117.904877 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -30.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -218.049875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.049875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.049875 (E_RNA) where: Base-Base interactions energy: -142.285 where: short stacking energy: -75.858 Base-Backbone interact. energy: -0.312 local terms energy: -75.452223 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -11.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -221.669464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.669464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.669464 (E_RNA) where: Base-Base interactions energy: -140.852 where: short stacking energy: -60.393 Base-Backbone interact. energy: -0.074 local terms energy: -80.743580 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -10.111 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: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -127.597798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.597798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.597798 (E_RNA) where: Base-Base interactions energy: -52.388 where: short stacking energy: -52.191 Base-Backbone interact. energy: -0.305 local terms energy: -74.905072 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -10.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -399.883644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.883644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.883644 (E_RNA) where: Base-Base interactions energy: -277.093 where: short stacking energy: -119.344 Base-Backbone interact. energy: -1.294 local terms energy: -121.496676 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -399.146928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.146928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.146928 (E_RNA) where: Base-Base interactions energy: -277.752 where: short stacking energy: -126.052 Base-Backbone interact. energy: -0.570 local terms energy: -120.824209 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -31.921 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: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -385.864931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.864931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.864931 (E_RNA) where: Base-Base interactions energy: -258.991 where: short stacking energy: -119.290 Base-Backbone interact. energy: -0.795 local terms energy: -126.079380 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -380.959875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.959875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.959875 (E_RNA) where: Base-Base interactions energy: -253.450 where: short stacking energy: -123.286 Base-Backbone interact. energy: -0.224 local terms energy: -127.285445 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -337.627383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.627383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.627383 (E_RNA) where: Base-Base interactions energy: -235.856 where: short stacking energy: -108.967 Base-Backbone interact. energy: -0.341 local terms energy: -101.430820 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -5.409 tors. eta vs tors. theta energy: -32.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -378.619271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.619271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.619271 (E_RNA) where: Base-Base interactions energy: -266.329 where: short stacking energy: -123.314 Base-Backbone interact. energy: 4.315 local terms energy: -116.605418 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -334.143308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.143308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.143308 (E_RNA) where: Base-Base interactions energy: -229.402 where: short stacking energy: -110.005 Base-Backbone interact. energy: 0.495 local terms energy: -105.236437 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -28.224 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: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -217.147280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.147280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.147280 (E_RNA) where: Base-Base interactions energy: -126.694 where: short stacking energy: -77.280 Base-Backbone interact. energy: 0.050 local terms energy: -90.503230 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -14.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -212.604140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.604140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.604140 (E_RNA) where: Base-Base interactions energy: -133.748 where: short stacking energy: -73.161 Base-Backbone interact. energy: -0.153 local terms energy: -78.703544 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -11.551 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: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -123.625217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.625217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.625217 (E_RNA) where: Base-Base interactions energy: -49.189 where: short stacking energy: -40.951 Base-Backbone interact. energy: -0.418 local terms energy: -74.017554 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -0.428 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: 440 Temperature: 0.900000 Total energy: -408.995228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.995228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.995228 (E_RNA) where: Base-Base interactions energy: -274.750 where: short stacking energy: -123.611 Base-Backbone interact. energy: -0.686 local terms energy: -133.558682 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -387.026473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.026473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.026473 (E_RNA) where: Base-Base interactions energy: -260.516 where: short stacking energy: -124.086 Base-Backbone interact. energy: -0.540 local terms energy: -125.970088 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -33.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -387.853141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.853141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.853141 (E_RNA) where: Base-Base interactions energy: -257.493 where: short stacking energy: -118.111 Base-Backbone interact. energy: -0.019 local terms energy: -130.341067 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -34.066 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: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -382.197565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.197565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.197565 (E_RNA) where: Base-Base interactions energy: -255.380 where: short stacking energy: -128.353 Base-Backbone interact. energy: 0.090 local terms energy: -126.907925 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -34.646 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: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -368.702698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.702698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.702698 (E_RNA) where: Base-Base interactions energy: -256.782 where: short stacking energy: -115.759 Base-Backbone interact. energy: -0.004 local terms energy: -111.916892 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -32.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -302.352562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.352562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.352562 (E_RNA) where: Base-Base interactions energy: -191.441 where: short stacking energy: -90.498 Base-Backbone interact. energy: 0.263 local terms energy: -111.174960 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -23.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -310.649808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.649808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.649808 (E_RNA) where: Base-Base interactions energy: -195.425 where: short stacking energy: -98.449 Base-Backbone interact. energy: -0.244 local terms energy: -114.981002 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -26.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -253.336729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.336729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.336729 (E_RNA) where: Base-Base interactions energy: -162.188 where: short stacking energy: -70.325 Base-Backbone interact. energy: -0.192 local terms energy: -90.956963 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -14.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -231.955283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.955283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.955283 (E_RNA) where: Base-Base interactions energy: -144.235 where: short stacking energy: -68.331 Base-Backbone interact. energy: -0.460 local terms energy: -87.260511 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -11.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -142.940713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.940713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.940713 (E_RNA) where: Base-Base interactions energy: -71.841 where: short stacking energy: -49.339 Base-Backbone interact. energy: -0.778 local terms energy: -70.322414 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -3.962 tors. eta vs tors. theta energy: -7.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -413.215985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.215985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.215985 (E_RNA) where: Base-Base interactions energy: -281.598 where: short stacking energy: -128.089 Base-Backbone interact. energy: -0.115 local terms energy: -131.503163 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -37.794 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: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -393.072806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.072806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.072806 (E_RNA) where: Base-Base interactions energy: -270.478 where: short stacking energy: -125.587 Base-Backbone interact. energy: -0.011 local terms energy: -122.583434 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -33.502 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: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -390.844530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.844530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.844530 (E_RNA) where: Base-Base interactions energy: -268.806 where: short stacking energy: -114.840 Base-Backbone interact. energy: -1.112 local terms energy: -120.926629 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -32.681 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: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -390.771026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.771026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.771026 (E_RNA) where: Base-Base interactions energy: -262.538 where: short stacking energy: -118.839 Base-Backbone interact. energy: -0.653 local terms energy: -127.580406 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -33.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -378.171604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.171604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.171604 (E_RNA) where: Base-Base interactions energy: -262.331 where: short stacking energy: -114.706 Base-Backbone interact. energy: -0.043 local terms energy: -115.796964 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -33.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -308.332993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.332993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.332993 (E_RNA) where: Base-Base interactions energy: -200.675 where: short stacking energy: -104.431 Base-Backbone interact. energy: -0.824 local terms energy: -106.834211 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -28.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -330.639058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.639058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.639058 (E_RNA) where: Base-Base interactions energy: -217.159 where: short stacking energy: -106.266 Base-Backbone interact. energy: 1.846 local terms energy: -115.326800 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -32.254 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: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -242.562586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.562586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.562586 (E_RNA) where: Base-Base interactions energy: -149.215 where: short stacking energy: -75.907 Base-Backbone interact. energy: 1.389 local terms energy: -94.736727 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -9.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -227.461534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.461534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.461534 (E_RNA) where: Base-Base interactions energy: -151.745 where: short stacking energy: -58.367 Base-Backbone interact. energy: 0.645 local terms energy: -76.361844 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -3.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -126.196770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.196770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.196770 (E_RNA) where: Base-Base interactions energy: -44.744 where: short stacking energy: -44.744 Base-Backbone interact. energy: -1.309 local terms energy: -80.143410 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -5.805 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: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -408.247962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.247962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.247962 (E_RNA) where: Base-Base interactions energy: -280.374 where: short stacking energy: -130.311 Base-Backbone interact. energy: -0.308 local terms energy: -127.566027 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -384.573241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.573241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.573241 (E_RNA) where: Base-Base interactions energy: -260.969 where: short stacking energy: -129.523 Base-Backbone interact. energy: -0.037 local terms energy: -123.567367 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -391.137468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.137468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.137468 (E_RNA) where: Base-Base interactions energy: -266.659 where: short stacking energy: -129.231 Base-Backbone interact. energy: -0.490 local terms energy: -123.988583 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -17.453 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: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -394.718813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.718813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.718813 (E_RNA) where: Base-Base interactions energy: -277.339 where: short stacking energy: -123.389 Base-Backbone interact. energy: -0.050 local terms energy: -117.330273 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -375.857215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.857215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.857215 (E_RNA) where: Base-Base interactions energy: -251.311 where: short stacking energy: -119.353 Base-Backbone interact. energy: -0.494 local terms energy: -124.051984 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -17.366 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: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -292.083963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.083963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.083963 (E_RNA) where: Base-Base interactions energy: -182.965 where: short stacking energy: -92.750 Base-Backbone interact. energy: -0.168 local terms energy: -108.951224 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -20.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -326.401497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.401497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.401497 (E_RNA) where: Base-Base interactions energy: -217.883 where: short stacking energy: -104.213 Base-Backbone interact. energy: -0.168 local terms energy: -108.350036 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -25.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -231.141812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.141812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.141812 (E_RNA) where: Base-Base interactions energy: -153.182 where: short stacking energy: -67.511 Base-Backbone interact. energy: -0.309 local terms energy: -77.650953 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -6.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -127.328799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.328799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.328799 (E_RNA) where: Base-Base interactions energy: -52.897 where: short stacking energy: -48.589 Base-Backbone interact. energy: -0.667 local terms energy: -73.763975 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -7.186 tors. eta vs tors. theta energy: -0.920 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: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -206.287817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.287817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.287817 (E_RNA) where: Base-Base interactions energy: -132.813 where: short stacking energy: -62.799 Base-Backbone interact. energy: -0.253 local terms energy: -73.221522 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -6.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -407.004550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.004550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.004550 (E_RNA) where: Base-Base interactions energy: -277.979 where: short stacking energy: -124.873 Base-Backbone interact. energy: -0.003 local terms energy: -129.022653 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -39.296 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: 443 Temperature: 0.950000 Total energy: -406.317509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.317509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.317509 (E_RNA) where: Base-Base interactions energy: -277.843 where: short stacking energy: -124.809 Base-Backbone interact. energy: -0.580 local terms energy: -127.894762 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -394.624426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.624426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.624426 (E_RNA) where: Base-Base interactions energy: -274.076 where: short stacking energy: -125.158 Base-Backbone interact. energy: -0.263 local terms energy: -120.284868 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -387.146154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.146154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.146154 (E_RNA) where: Base-Base interactions energy: -264.441 where: short stacking energy: -119.764 Base-Backbone interact. energy: -0.614 local terms energy: -122.090849 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -384.458211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.458211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.458211 (E_RNA) where: Base-Base interactions energy: -260.675 where: short stacking energy: -121.646 Base-Backbone interact. energy: -1.465 local terms energy: -122.318214 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -34.579 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: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -335.552604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.552604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.552604 (E_RNA) where: Base-Base interactions energy: -228.285 where: short stacking energy: -107.445 Base-Backbone interact. energy: -0.100 local terms energy: -107.167709 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -25.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -290.772761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.772761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.772761 (E_RNA) where: Base-Base interactions energy: -190.770 where: short stacking energy: -97.257 Base-Backbone interact. energy: -0.605 local terms energy: -99.397368 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -25.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -249.810970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.810970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.810970 (E_RNA) where: Base-Base interactions energy: -150.292 where: short stacking energy: -75.354 Base-Backbone interact. energy: -0.392 local terms energy: -99.127242 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -16.806 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: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -134.525876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.525876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.525876 (E_RNA) where: Base-Base interactions energy: -63.957 where: short stacking energy: -56.871 Base-Backbone interact. energy: -0.280 local terms energy: -70.288965 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -8.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -211.664761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.664761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.664761 (E_RNA) where: Base-Base interactions energy: -134.672 where: short stacking energy: -56.154 Base-Backbone interact. energy: -0.725 local terms energy: -76.267038 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -4.776 tors. eta vs tors. theta energy: -12.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -403.049652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.049652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.049652 (E_RNA) where: Base-Base interactions energy: -277.843 where: short stacking energy: -133.076 Base-Backbone interact. energy: -0.641 local terms energy: -124.565682 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -387.228955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.228955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.228955 (E_RNA) where: Base-Base interactions energy: -267.272 where: short stacking energy: -122.120 Base-Backbone interact. energy: 1.406 local terms energy: -121.363490 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -383.944104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.944104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.944104 (E_RNA) where: Base-Base interactions energy: -263.847 where: short stacking energy: -128.459 Base-Backbone interact. energy: -0.012 local terms energy: -120.085126 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -33.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -390.974206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.974206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.974206 (E_RNA) where: Base-Base interactions energy: -263.579 where: short stacking energy: -118.180 Base-Backbone interact. energy: -1.396 local terms energy: -125.998829 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -16.417 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: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -365.639827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.639827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.639827 (E_RNA) where: Base-Base interactions energy: -252.369 where: short stacking energy: -115.961 Base-Backbone interact. energy: 0.978 local terms energy: -114.248367 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -14.522 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: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -327.867207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.867207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.867207 (E_RNA) where: Base-Base interactions energy: -223.300 where: short stacking energy: -101.193 Base-Backbone interact. energy: 1.720 local terms energy: -106.286522 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -29.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -304.763753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.763753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.763753 (E_RNA) where: Base-Base interactions energy: -203.791 where: short stacking energy: -107.414 Base-Backbone interact. energy: -0.773 local terms energy: -100.199683 where: bonds (distance) C4'-P energy: -11.964 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -29.150 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: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -224.083271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.083271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.083271 (E_RNA) where: Base-Base interactions energy: -137.280 where: short stacking energy: -70.981 Base-Backbone interact. energy: -0.274 local terms energy: -86.528621 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -13.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -236.749148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.749148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.749148 (E_RNA) where: Base-Base interactions energy: -150.734 where: short stacking energy: -71.371 Base-Backbone interact. energy: -0.216 local terms energy: -85.798936 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -15.554 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: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -115.583869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.583869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.583869 (E_RNA) where: Base-Base interactions energy: -39.270 where: short stacking energy: -37.379 Base-Backbone interact. energy: -0.557 local terms energy: -75.756335 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -2.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -402.121774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.121774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.121774 (E_RNA) where: Base-Base interactions energy: -269.122 where: short stacking energy: -123.879 Base-Backbone interact. energy: -0.730 local terms energy: -132.270210 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -33.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -395.155297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.155297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.155297 (E_RNA) where: Base-Base interactions energy: -275.092 where: short stacking energy: -133.505 Base-Backbone interact. energy: -0.677 local terms energy: -119.386651 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -32.618 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: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -390.794646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.794646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.794646 (E_RNA) where: Base-Base interactions energy: -272.643 where: short stacking energy: -127.518 Base-Backbone interact. energy: -0.135 local terms energy: -118.016898 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -31.679 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: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -384.995711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.995711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.995711 (E_RNA) where: Base-Base interactions energy: -268.914 where: short stacking energy: -120.490 Base-Backbone interact. energy: -0.088 local terms energy: -115.994347 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -375.031385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.031385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.031385 (E_RNA) where: Base-Base interactions energy: -256.995 where: short stacking energy: -128.076 Base-Backbone interact. energy: -0.426 local terms energy: -117.610100 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -16.544 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: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -343.131051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.131051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.131051 (E_RNA) where: Base-Base interactions energy: -225.776 where: short stacking energy: -99.283 Base-Backbone interact. energy: -0.436 local terms energy: -116.919574 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -25.882 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: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -304.890728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.890728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.890728 (E_RNA) where: Base-Base interactions energy: -201.788 where: short stacking energy: -99.818 Base-Backbone interact. energy: -0.500 local terms energy: -102.601745 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -23.563 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: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -235.316773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.316773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.316773 (E_RNA) where: Base-Base interactions energy: -146.924 where: short stacking energy: -74.696 Base-Backbone interact. energy: -0.244 local terms energy: -88.149237 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -13.958 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: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -214.466565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.466565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.466565 (E_RNA) where: Base-Base interactions energy: -126.088 where: short stacking energy: -60.217 Base-Backbone interact. energy: -0.389 local terms energy: -87.989931 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -14.881 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: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -126.030309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.030309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.030309 (E_RNA) where: Base-Base interactions energy: -57.092 where: short stacking energy: -45.449 Base-Backbone interact. energy: -0.420 local terms energy: -68.518298 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: -2.960 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: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -418.601998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.601998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.601998 (E_RNA) where: Base-Base interactions energy: -281.749 where: short stacking energy: -137.899 Base-Backbone interact. energy: -0.419 local terms energy: -136.433628 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -19.335 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: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -388.193099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.193099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.193099 (E_RNA) where: Base-Base interactions energy: -257.097 where: short stacking energy: -119.750 Base-Backbone interact. energy: -0.095 local terms energy: -131.001203 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -32.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -396.801019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.801019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.801019 (E_RNA) where: Base-Base interactions energy: -271.589 where: short stacking energy: -121.650 Base-Backbone interact. energy: -0.009 local terms energy: -125.202599 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -31.213 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: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -373.403955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.403955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.403955 (E_RNA) where: Base-Base interactions energy: -255.144 where: short stacking energy: -118.481 Base-Backbone interact. energy: -1.173 local terms energy: -117.086333 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -26.699 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: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -373.558484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.558484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.558484 (E_RNA) where: Base-Base interactions energy: -258.074 where: short stacking energy: -128.769 Base-Backbone interact. energy: -0.539 local terms energy: -114.945004 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -34.494 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: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -335.820299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.820299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.820299 (E_RNA) where: Base-Base interactions energy: -234.228 where: short stacking energy: -104.040 Base-Backbone interact. energy: -0.881 local terms energy: -100.711419 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -28.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -246.159656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.159656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.159656 (E_RNA) where: Base-Base interactions energy: -150.175 where: short stacking energy: -71.030 Base-Backbone interact. energy: -0.237 local terms energy: -95.747828 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -11.969 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: 446 Temperature: 1.250000 Total energy: -288.209903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.209903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.209903 (E_RNA) where: Base-Base interactions energy: -182.076 where: short stacking energy: -93.571 Base-Backbone interact. energy: -0.166 local terms energy: -105.968184 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -24.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -195.584898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.584898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.584898 (E_RNA) where: Base-Base interactions energy: -115.985 where: short stacking energy: -67.088 Base-Backbone interact. energy: -0.251 local terms energy: -79.348932 where: bonds (distance) C4'-P energy: -8.931 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -9.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -128.020314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.020314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.020314 (E_RNA) where: Base-Base interactions energy: -44.241 where: short stacking energy: -42.154 Base-Backbone interact. energy: -0.434 local terms energy: -83.345620 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -2.977 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: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -413.583663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.583663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.583663 (E_RNA) where: Base-Base interactions energy: -283.413 where: short stacking energy: -130.819 Base-Backbone interact. energy: -0.646 local terms energy: -129.524587 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -33.899 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: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -406.498658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.498658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.498658 (E_RNA) where: Base-Base interactions energy: -275.330 where: short stacking energy: -121.317 Base-Backbone interact. energy: -0.562 local terms energy: -130.607447 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -18.000 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: 447 Temperature: 1.000000 Total energy: -384.815092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.815092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.815092 (E_RNA) where: Base-Base interactions energy: -262.018 where: short stacking energy: -119.123 Base-Backbone interact. energy: -0.172 local terms energy: -122.624951 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -33.608 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: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -362.537703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.537703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.537703 (E_RNA) where: Base-Base interactions energy: -244.594 where: short stacking energy: -113.696 Base-Backbone interact. energy: -0.041 local terms energy: -117.902509 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -359.384040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.384040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.384040 (E_RNA) where: Base-Base interactions energy: -250.848 where: short stacking energy: -119.832 Base-Backbone interact. energy: -0.251 local terms energy: -108.284319 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -29.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -347.698551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.698551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.698551 (E_RNA) where: Base-Base interactions energy: -223.885 where: short stacking energy: -96.142 Base-Backbone interact. energy: -1.459 local terms energy: -122.355191 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -29.450 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: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -237.580671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.580671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.580671 (E_RNA) where: Base-Base interactions energy: -142.510 where: short stacking energy: -76.158 Base-Backbone interact. energy: -0.319 local terms energy: -94.751929 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -13.198 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: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -203.626126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.626126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.626126 (E_RNA) where: Base-Base interactions energy: -112.968 where: short stacking energy: -70.236 Base-Backbone interact. energy: 0.360 local terms energy: -91.017502 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -7.937 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: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -276.583511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.583511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.583511 (E_RNA) where: Base-Base interactions energy: -181.504 where: short stacking energy: -100.146 Base-Backbone interact. energy: -0.598 local terms energy: -94.482080 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -25.293 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: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -134.934012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.934012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.934012 (E_RNA) where: Base-Base interactions energy: -74.201 where: short stacking energy: -51.852 Base-Backbone interact. energy: -0.100 local terms energy: -60.632927 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -10.371 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -3.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -419.872631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.872631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.872631 (E_RNA) where: Base-Base interactions energy: -288.115 where: short stacking energy: -125.475 Base-Backbone interact. energy: -1.440 local terms energy: -130.317392 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -34.212 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: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -406.996777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.996777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.996777 (E_RNA) where: Base-Base interactions energy: -275.647 where: short stacking energy: -128.113 Base-Backbone interact. energy: -0.294 local terms energy: -131.055547 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -380.519877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.519877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.519877 (E_RNA) where: Base-Base interactions energy: -257.273 where: short stacking energy: -120.072 Base-Backbone interact. energy: -0.012 local terms energy: -123.234419 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -31.812 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: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -385.919270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.919270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.919270 (E_RNA) where: Base-Base interactions energy: -259.274 where: short stacking energy: -132.129 Base-Backbone interact. energy: -0.000 local terms energy: -126.645323 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -372.054155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.054155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.054155 (E_RNA) where: Base-Base interactions energy: -254.110 where: short stacking energy: -110.942 Base-Backbone interact. energy: -0.102 local terms energy: -117.842804 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -30.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -355.505498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.505498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.505498 (E_RNA) where: Base-Base interactions energy: -237.483 where: short stacking energy: -122.015 Base-Backbone interact. energy: -0.007 local terms energy: -118.015736 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -30.589 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: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -252.512774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.512774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.512774 (E_RNA) where: Base-Base interactions energy: -143.471 where: short stacking energy: -96.803 Base-Backbone interact. energy: -0.173 local terms energy: -108.868415 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -22.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -206.155445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.155445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.155445 (E_RNA) where: Base-Base interactions energy: -124.988 where: short stacking energy: -70.498 Base-Backbone interact. energy: -0.289 local terms energy: -80.878772 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -6.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -295.840322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.840322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.840322 (E_RNA) where: Base-Base interactions energy: -207.718 where: short stacking energy: -92.650 Base-Backbone interact. energy: -1.803 local terms energy: -86.319601 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -21.842 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: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -117.472057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.472057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.472057 (E_RNA) where: Base-Base interactions energy: -43.824 where: short stacking energy: -28.347 Base-Backbone interact. energy: -0.365 local terms energy: -73.283252 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: 5.602 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: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -412.950975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.950975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.950975 (E_RNA) where: Base-Base interactions energy: -282.980 where: short stacking energy: -125.646 Base-Backbone interact. energy: -1.601 local terms energy: -128.370644 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -20.105 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: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -410.778738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.778738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.778738 (E_RNA) where: Base-Base interactions energy: -276.481 where: short stacking energy: -132.362 Base-Backbone interact. energy: -0.350 local terms energy: -133.947521 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -368.588705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.588705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.588705 (E_RNA) where: Base-Base interactions energy: -250.451 where: short stacking energy: -119.552 Base-Backbone interact. energy: -0.137 local terms energy: -118.000864 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -31.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -377.983929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.983929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.983929 (E_RNA) where: Base-Base interactions energy: -259.442 where: short stacking energy: -125.362 Base-Backbone interact. energy: -0.011 local terms energy: -118.531048 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -12.904 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: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -372.165579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.165579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.165579 (E_RNA) where: Base-Base interactions energy: -260.584 where: short stacking energy: -112.829 Base-Backbone interact. energy: -0.134 local terms energy: -111.447722 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -355.527924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.527924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.527924 (E_RNA) where: Base-Base interactions energy: -241.789 where: short stacking energy: -112.343 Base-Backbone interact. energy: 0.407 local terms energy: -114.146530 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -240.100123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.100123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.100123 (E_RNA) where: Base-Base interactions energy: -134.607 where: short stacking energy: -59.322 Base-Backbone interact. energy: 0.368 local terms energy: -105.860877 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -14.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -287.559179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.559179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.559179 (E_RNA) where: Base-Base interactions energy: -184.829 where: short stacking energy: -94.100 Base-Backbone interact. energy: -0.116 local terms energy: -102.614492 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -17.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -218.888838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.888838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.888838 (E_RNA) where: Base-Base interactions energy: -138.537 where: short stacking energy: -69.030 Base-Backbone interact. energy: 0.662 local terms energy: -81.013808 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -15.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -124.025266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.025266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.025266 (E_RNA) where: Base-Base interactions energy: -62.710 where: short stacking energy: -61.763 Base-Backbone interact. energy: -0.285 local terms energy: -61.030120 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -13.284 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -8.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -409.979567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.979567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.979567 (E_RNA) where: Base-Base interactions energy: -276.600 where: short stacking energy: -118.749 Base-Backbone interact. energy: -0.363 local terms energy: -133.016797 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -39.438 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: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -395.520941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.520941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.520941 (E_RNA) where: Base-Base interactions energy: -269.954 where: short stacking energy: -122.843 Base-Backbone interact. energy: 0.158 local terms energy: -125.724724 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -383.665147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.665147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.665147 (E_RNA) where: Base-Base interactions energy: -259.446 where: short stacking energy: -115.823 Base-Backbone interact. energy: -0.689 local terms energy: -123.530111 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -376.990913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.990913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.990913 (E_RNA) where: Base-Base interactions energy: -248.871 where: short stacking energy: -116.153 Base-Backbone interact. energy: -0.205 local terms energy: -127.914852 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -352.237604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.237604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.237604 (E_RNA) where: Base-Base interactions energy: -235.014 where: short stacking energy: -115.295 Base-Backbone interact. energy: -0.034 local terms energy: -117.189656 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -30.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -331.415352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.415352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.415352 (E_RNA) where: Base-Base interactions energy: -228.925 where: short stacking energy: -104.146 Base-Backbone interact. energy: -0.014 local terms energy: -102.475462 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -23.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -303.004429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.004429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.004429 (E_RNA) where: Base-Base interactions energy: -195.236 where: short stacking energy: -105.701 Base-Backbone interact. energy: -0.013 local terms energy: -107.755516 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -29.236 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: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -231.535052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.535052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.535052 (E_RNA) where: Base-Base interactions energy: -140.205 where: short stacking energy: -74.065 Base-Backbone interact. energy: -0.595 local terms energy: -90.734741 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -12.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -215.050990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.050990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.050990 (E_RNA) where: Base-Base interactions energy: -136.197 where: short stacking energy: -66.296 Base-Backbone interact. energy: -1.066 local terms energy: -77.787812 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -10.129 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: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -125.855220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.855220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.855220 (E_RNA) where: Base-Base interactions energy: -50.782 where: short stacking energy: -43.527 Base-Backbone interact. energy: -0.197 local terms energy: -74.875978 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -3.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -406.544284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.544284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.544284 (E_RNA) where: Base-Base interactions energy: -273.710 where: short stacking energy: -121.606 Base-Backbone interact. energy: -0.781 local terms energy: -132.053259 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -37.493 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: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -405.669042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.669042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.669042 (E_RNA) where: Base-Base interactions energy: -283.207 where: short stacking energy: -128.045 Base-Backbone interact. energy: -0.053 local terms energy: -122.409384 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -30.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -382.029996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.029996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.029996 (E_RNA) where: Base-Base interactions energy: -259.961 where: short stacking energy: -120.705 Base-Backbone interact. energy: -0.135 local terms energy: -121.934299 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -346.975719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.975719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.975719 (E_RNA) where: Base-Base interactions energy: -236.157 where: short stacking energy: -109.543 Base-Backbone interact. energy: -0.779 local terms energy: -110.039861 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -31.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -379.599016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.599016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.599016 (E_RNA) where: Base-Base interactions energy: -265.906 where: short stacking energy: -129.765 Base-Backbone interact. energy: -0.070 local terms energy: -113.623342 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -328.055415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.055415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.055415 (E_RNA) where: Base-Base interactions energy: -217.665 where: short stacking energy: -101.972 Base-Backbone interact. energy: -0.384 local terms energy: -110.006265 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -28.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -330.721637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.721637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.721637 (E_RNA) where: Base-Base interactions energy: -219.206 where: short stacking energy: -110.444 Base-Backbone interact. energy: -0.341 local terms energy: -111.174475 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -26.757 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: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -229.451199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.451199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.451199 (E_RNA) where: Base-Base interactions energy: -137.861 where: short stacking energy: -71.741 Base-Backbone interact. energy: -0.032 local terms energy: -91.558291 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -13.157 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: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -234.547968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.547968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.547968 (E_RNA) where: Base-Base interactions energy: -142.730 where: short stacking energy: -75.759 Base-Backbone interact. energy: -0.799 local terms energy: -91.018852 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -12.986 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: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -138.567475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.567475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.567475 (E_RNA) where: Base-Base interactions energy: -66.883 where: short stacking energy: -58.516 Base-Backbone interact. energy: -0.246 local terms energy: -71.438539 where: bonds (distance) C4'-P energy: -7.923 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -7.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -405.535930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.535930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.535930 (E_RNA) where: Base-Base interactions energy: -280.315 where: short stacking energy: -126.977 Base-Backbone interact. energy: -0.676 local terms energy: -124.544579 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -33.514 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: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -399.305857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.305857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.305857 (E_RNA) where: Base-Base interactions energy: -268.121 where: short stacking energy: -128.656 Base-Backbone interact. energy: -0.044 local terms energy: -131.140635 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -356.049476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.049476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.049476 (E_RNA) where: Base-Base interactions energy: -239.870 where: short stacking energy: -114.920 Base-Backbone interact. energy: -0.064 local terms energy: -116.114579 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -29.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -369.295725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.295725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.295725 (E_RNA) where: Base-Base interactions energy: -247.134 where: short stacking energy: -115.939 Base-Backbone interact. energy: -1.596 local terms energy: -120.566189 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -388.987185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.987185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.987185 (E_RNA) where: Base-Base interactions energy: -270.107 where: short stacking energy: -125.312 Base-Backbone interact. energy: -0.531 local terms energy: -118.349642 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -344.791676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.791676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.791676 (E_RNA) where: Base-Base interactions energy: -231.649 where: short stacking energy: -113.162 Base-Backbone interact. energy: -0.437 local terms energy: -112.705664 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -32.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -329.810459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.810459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.810459 (E_RNA) where: Base-Base interactions energy: -215.774 where: short stacking energy: -91.819 Base-Backbone interact. energy: -0.057 local terms energy: -113.980184 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -27.201 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: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -232.718104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.718104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.718104 (E_RNA) where: Base-Base interactions energy: -138.722 where: short stacking energy: -58.695 Base-Backbone interact. energy: -0.212 local terms energy: -93.784849 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -12.438 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: 452 Temperature: 1.300000 Total energy: -245.381428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.381428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.381428 (E_RNA) where: Base-Base interactions energy: -162.744 where: short stacking energy: -78.295 Base-Backbone interact. energy: -1.299 local terms energy: -81.338119 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -7.390 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: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -154.068439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.068439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.068439 (E_RNA) where: Base-Base interactions energy: -79.473 where: short stacking energy: -46.251 Base-Backbone interact. energy: -0.489 local terms energy: -74.106288 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: 0.852 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: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -424.405854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.405854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.405854 (E_RNA) where: Base-Base interactions energy: -284.766 where: short stacking energy: -129.565 Base-Backbone interact. energy: -1.030 local terms energy: -138.609143 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -37.876 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: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -401.785014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.785014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.785014 (E_RNA) where: Base-Base interactions energy: -265.003 where: short stacking energy: -117.203 Base-Backbone interact. energy: -0.642 local terms energy: -136.140224 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -19.181 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: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -350.455408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.455408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.455408 (E_RNA) where: Base-Base interactions energy: -235.443 where: short stacking energy: -100.405 Base-Backbone interact. energy: -0.796 local terms energy: -114.216417 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -24.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -388.662797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.662797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.662797 (E_RNA) where: Base-Base interactions energy: -269.840 where: short stacking energy: -128.620 Base-Backbone interact. energy: -0.095 local terms energy: -118.727825 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -16.716 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: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -381.333424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.333424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.333424 (E_RNA) where: Base-Base interactions energy: -260.104 where: short stacking energy: -115.703 Base-Backbone interact. energy: -0.255 local terms energy: -120.975221 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -35.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -349.943678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.943678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.943678 (E_RNA) where: Base-Base interactions energy: -232.500 where: short stacking energy: -107.151 Base-Backbone interact. energy: -0.066 local terms energy: -117.377046 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -282.677159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.677159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.677159 (E_RNA) where: Base-Base interactions energy: -184.197 where: short stacking energy: -88.253 Base-Backbone interact. energy: -0.789 local terms energy: -97.691841 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -21.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -234.309063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.309063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.309063 (E_RNA) where: Base-Base interactions energy: -142.830 where: short stacking energy: -83.009 Base-Backbone interact. energy: -0.151 local terms energy: -91.328377 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -11.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -221.255563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.255563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.255563 (E_RNA) where: Base-Base interactions energy: -140.489 where: short stacking energy: -65.244 Base-Backbone interact. energy: -0.489 local terms energy: -80.277952 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -10.247 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: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -117.745436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.745436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.745436 (E_RNA) where: Base-Base interactions energy: -52.051 where: short stacking energy: -34.399 Base-Backbone interact. energy: -0.419 local terms energy: -65.275676 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -11.927 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -0.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -419.706048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.706048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.706048 (E_RNA) where: Base-Base interactions energy: -290.474 where: short stacking energy: -136.415 Base-Backbone interact. energy: -0.506 local terms energy: -128.726191 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -20.843 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: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -395.172083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.172083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.172083 (E_RNA) where: Base-Base interactions energy: -268.762 where: short stacking energy: -121.574 Base-Backbone interact. energy: -0.393 local terms energy: -126.017211 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -31.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -389.898972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.898972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.898972 (E_RNA) where: Base-Base interactions energy: -264.417 where: short stacking energy: -123.812 Base-Backbone interact. energy: -0.967 local terms energy: -124.515391 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -32.880 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: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -343.237174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.237174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.237174 (E_RNA) where: Base-Base interactions energy: -235.006 where: short stacking energy: -108.240 Base-Backbone interact. energy: -0.203 local terms energy: -108.027873 where: bonds (distance) C4'-P energy: -10.628 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -25.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -390.902096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.902096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.902096 (E_RNA) where: Base-Base interactions energy: -262.445 where: short stacking energy: -127.346 Base-Backbone interact. energy: -1.364 local terms energy: -127.093605 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -335.359543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.359543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.359543 (E_RNA) where: Base-Base interactions energy: -216.082 where: short stacking energy: -103.500 Base-Backbone interact. energy: 0.536 local terms energy: -119.813863 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -30.713 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: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -290.814661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.814661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.814661 (E_RNA) where: Base-Base interactions energy: -179.006 where: short stacking energy: -98.730 Base-Backbone interact. energy: -0.036 local terms energy: -111.772084 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -22.812 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: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -236.428822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.428822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.428822 (E_RNA) where: Base-Base interactions energy: -153.782 where: short stacking energy: -64.391 Base-Backbone interact. energy: -0.839 local terms energy: -81.808243 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -9.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -211.514110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.514110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.514110 (E_RNA) where: Base-Base interactions energy: -123.137 where: short stacking energy: -70.027 Base-Backbone interact. energy: -0.102 local terms energy: -88.275484 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -16.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -128.470910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.470910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.470910 (E_RNA) where: Base-Base interactions energy: -46.021 where: short stacking energy: -37.772 Base-Backbone interact. energy: -0.559 local terms energy: -81.890437 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -0.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -424.616118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.616118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.616118 (E_RNA) where: Base-Base interactions energy: -289.262 where: short stacking energy: -138.119 Base-Backbone interact. energy: -0.004 local terms energy: -135.349748 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -35.467 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: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -408.792765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.792765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.792765 (E_RNA) where: Base-Base interactions energy: -271.822 where: short stacking energy: -122.908 Base-Backbone interact. energy: -0.013 local terms energy: -136.957832 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -397.749144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.749144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.749144 (E_RNA) where: Base-Base interactions energy: -268.239 where: short stacking energy: -119.426 Base-Backbone interact. energy: -0.002 local terms energy: -129.508221 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -35.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -396.502470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.502470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.502470 (E_RNA) where: Base-Base interactions energy: -276.206 where: short stacking energy: -133.394 Base-Backbone interact. energy: -0.278 local terms energy: -120.018633 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -340.349206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.349206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.349206 (E_RNA) where: Base-Base interactions energy: -220.602 where: short stacking energy: -104.277 Base-Backbone interact. energy: -0.440 local terms energy: -119.306917 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -32.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -346.474673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.474673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.474673 (E_RNA) where: Base-Base interactions energy: -234.151 where: short stacking energy: -105.963 Base-Backbone interact. energy: -0.996 local terms energy: -111.328102 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -31.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -288.329764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.329764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.329764 (E_RNA) where: Base-Base interactions energy: -189.391 where: short stacking energy: -87.285 Base-Backbone interact. energy: -0.669 local terms energy: -98.270432 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -10.786 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: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -212.330444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.330444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.330444 (E_RNA) where: Base-Base interactions energy: -127.680 where: short stacking energy: -60.658 Base-Backbone interact. energy: -1.135 local terms energy: -83.514901 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -10.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -235.859565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.859565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.859565 (E_RNA) where: Base-Base interactions energy: -146.171 where: short stacking energy: -66.996 Base-Backbone interact. energy: -0.191 local terms energy: -89.497082 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -13.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -127.409693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.409693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.409693 (E_RNA) where: Base-Base interactions energy: -49.801 where: short stacking energy: -48.604 Base-Backbone interact. energy: -0.456 local terms energy: -77.152250 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -4.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -416.190569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.190569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.190569 (E_RNA) where: Base-Base interactions energy: -286.042 where: short stacking energy: -122.954 Base-Backbone interact. energy: 0.230 local terms energy: -130.378758 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -415.204838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.204838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.204838 (E_RNA) where: Base-Base interactions energy: -279.637 where: short stacking energy: -135.142 Base-Backbone interact. energy: -0.741 local terms energy: -134.826612 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -38.970 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: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -388.029482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.029482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.029482 (E_RNA) where: Base-Base interactions energy: -277.851 where: short stacking energy: -125.334 Base-Backbone interact. energy: 0.145 local terms energy: -110.323569 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -18.240 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: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -380.844243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.844243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.844243 (E_RNA) where: Base-Base interactions energy: -260.626 where: short stacking energy: -128.584 Base-Backbone interact. energy: -0.004 local terms energy: -120.214587 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -37.969 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: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -355.411444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.411444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.411444 (E_RNA) where: Base-Base interactions energy: -230.121 where: short stacking energy: -106.434 Base-Backbone interact. energy: -0.448 local terms energy: -124.841973 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -15.940 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: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -353.656667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.656667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.656667 (E_RNA) where: Base-Base interactions energy: -234.253 where: short stacking energy: -109.592 Base-Backbone interact. energy: -0.251 local terms energy: -119.153026 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -33.492 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: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -219.466471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.466471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.466471 (E_RNA) where: Base-Base interactions energy: -127.808 where: short stacking energy: -58.166 Base-Backbone interact. energy: -0.360 local terms energy: -91.297867 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -8.162 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: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -259.314080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.314080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.314080 (E_RNA) where: Base-Base interactions energy: -161.569 where: short stacking energy: -84.164 Base-Backbone interact. energy: 1.012 local terms energy: -98.756094 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -18.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -233.756559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.756559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.756559 (E_RNA) where: Base-Base interactions energy: -127.852 where: short stacking energy: -71.812 Base-Backbone interact. energy: -0.075 local terms energy: -105.830115 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -21.007 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: 456 Temperature: 1.350000 Total energy: -129.116735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.116735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.116735 (E_RNA) where: Base-Base interactions energy: -62.316 where: short stacking energy: -45.973 Base-Backbone interact. energy: -1.679 local terms energy: -65.121348 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: 2.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -404.513725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.513725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.513725 (E_RNA) where: Base-Base interactions energy: -278.036 where: short stacking energy: -121.749 Base-Backbone interact. energy: -0.237 local terms energy: -126.240959 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -32.798 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: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -408.237580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.237580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.237580 (E_RNA) where: Base-Base interactions energy: -279.009 where: short stacking energy: -129.601 Base-Backbone interact. energy: -2.018 local terms energy: -127.210983 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -395.453939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.453939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.453939 (E_RNA) where: Base-Base interactions energy: -267.242 where: short stacking energy: -135.302 Base-Backbone interact. energy: -0.337 local terms energy: -127.874975 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -372.952173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.952173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.952173 (E_RNA) where: Base-Base interactions energy: -249.486 where: short stacking energy: -119.713 Base-Backbone interact. energy: -0.025 local terms energy: -123.441077 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -357.239335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.239335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.239335 (E_RNA) where: Base-Base interactions energy: -244.593 where: short stacking energy: -112.074 Base-Backbone interact. energy: -0.219 local terms energy: -112.427758 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -15.710 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: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -339.159349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.159349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.159349 (E_RNA) where: Base-Base interactions energy: -220.844 where: short stacking energy: -107.208 Base-Backbone interact. energy: -0.084 local terms energy: -118.230794 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -30.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -208.694925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.694925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.694925 (E_RNA) where: Base-Base interactions energy: -120.089 where: short stacking energy: -61.264 Base-Backbone interact. energy: -0.438 local terms energy: -88.167886 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -12.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -255.844325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.844325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.844325 (E_RNA) where: Base-Base interactions energy: -166.721 where: short stacking energy: -74.853 Base-Backbone interact. energy: -0.281 local terms energy: -88.841811 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -228.988640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.988640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.988640 (E_RNA) where: Base-Base interactions energy: -144.060 where: short stacking energy: -67.438 Base-Backbone interact. energy: 0.957 local terms energy: -85.885763 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -14.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -125.509995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.509995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.509995 (E_RNA) where: Base-Base interactions energy: -52.325 where: short stacking energy: -48.164 Base-Backbone interact. energy: -0.237 local terms energy: -72.948007 where: bonds (distance) C4'-P energy: -11.647 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -6.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -416.330217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.330217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.330217 (E_RNA) where: Base-Base interactions energy: -283.725 where: short stacking energy: -136.716 Base-Backbone interact. energy: 1.731 local terms energy: -134.336091 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -401.011851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.011851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.011851 (E_RNA) where: Base-Base interactions energy: -273.719 where: short stacking energy: -124.074 Base-Backbone interact. energy: -0.939 local terms energy: -126.353222 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -15.829 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: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -396.287714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.287714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.287714 (E_RNA) where: Base-Base interactions energy: -276.109 where: short stacking energy: -127.610 Base-Backbone interact. energy: -0.643 local terms energy: -119.535042 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -371.848398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.848398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.848398 (E_RNA) where: Base-Base interactions energy: -248.133 where: short stacking energy: -124.600 Base-Backbone interact. energy: -0.014 local terms energy: -123.701089 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -381.714817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.714817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.714817 (E_RNA) where: Base-Base interactions energy: -268.750 where: short stacking energy: -121.394 Base-Backbone interact. energy: 1.598 local terms energy: -114.563640 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -29.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -334.602599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.602599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.602599 (E_RNA) where: Base-Base interactions energy: -226.894 where: short stacking energy: -106.082 Base-Backbone interact. energy: -0.196 local terms energy: -107.512832 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -32.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -265.783089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.783089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.783089 (E_RNA) where: Base-Base interactions energy: -173.979 where: short stacking energy: -89.700 Base-Backbone interact. energy: -0.305 local terms energy: -91.498771 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -20.438 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: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -199.960500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.960500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.960500 (E_RNA) where: Base-Base interactions energy: -113.241 where: short stacking energy: -52.093 Base-Backbone interact. energy: -0.311 local terms energy: -86.408417 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -6.565 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: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -218.606637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.606637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.606637 (E_RNA) where: Base-Base interactions energy: -132.854 where: short stacking energy: -65.167 Base-Backbone interact. energy: -0.192 local terms energy: -85.560479 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -14.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -135.757647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.757647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.757647 (E_RNA) where: Base-Base interactions energy: -70.092 where: short stacking energy: -56.205 Base-Backbone interact. energy: 1.899 local terms energy: -67.564395 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: 0.572 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: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -406.057801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.057801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.057801 (E_RNA) where: Base-Base interactions energy: -271.865 where: short stacking energy: -137.687 Base-Backbone interact. energy: -0.162 local terms energy: -134.030559 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -21.283 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: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -415.172738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.172738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.172738 (E_RNA) where: Base-Base interactions energy: -278.099 where: short stacking energy: -130.875 Base-Backbone interact. energy: -0.501 local terms energy: -136.572474 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -389.683040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.683040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.683040 (E_RNA) where: Base-Base interactions energy: -278.418 where: short stacking energy: -123.855 Base-Backbone interact. energy: -0.294 local terms energy: -110.971049 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -34.426 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: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -377.547463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.547463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.547463 (E_RNA) where: Base-Base interactions energy: -259.425 where: short stacking energy: -112.998 Base-Backbone interact. energy: 0.357 local terms energy: -118.479323 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -348.775231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.775231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.775231 (E_RNA) where: Base-Base interactions energy: -234.919 where: short stacking energy: -108.993 Base-Backbone interact. energy: -0.132 local terms energy: -113.724889 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -29.206 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: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -292.121340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.121340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.121340 (E_RNA) where: Base-Base interactions energy: -181.737 where: short stacking energy: -92.304 Base-Backbone interact. energy: -0.097 local terms energy: -110.287541 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -26.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -271.127366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.127366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.127366 (E_RNA) where: Base-Base interactions energy: -177.098 where: short stacking energy: -78.608 Base-Backbone interact. energy: -0.752 local terms energy: -93.277478 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -17.175 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: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -229.144353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.144353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.144353 (E_RNA) where: Base-Base interactions energy: -138.502 where: short stacking energy: -61.882 Base-Backbone interact. energy: -0.708 local terms energy: -89.934166 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -13.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -245.239892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.239892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.239892 (E_RNA) where: Base-Base interactions energy: -150.012 where: short stacking energy: -73.051 Base-Backbone interact. energy: -0.244 local terms energy: -94.984325 where: bonds (distance) C4'-P energy: -9.782 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -15.558 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: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -111.294303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.294303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.294303 (E_RNA) where: Base-Base interactions energy: -45.968 where: short stacking energy: -42.632 Base-Backbone interact. energy: 2.017 local terms energy: -67.343145 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -10.734 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -2.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -407.131710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.131710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.131710 (E_RNA) where: Base-Base interactions energy: -287.485 where: short stacking energy: -118.374 Base-Backbone interact. energy: -0.017 local terms energy: -119.629501 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -412.010923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.010923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.010923 (E_RNA) where: Base-Base interactions energy: -287.231 where: short stacking energy: -118.177 Base-Backbone interact. energy: -0.053 local terms energy: -124.727505 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -31.868 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: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -392.343873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.343873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.343873 (E_RNA) where: Base-Base interactions energy: -264.888 where: short stacking energy: -129.916 Base-Backbone interact. energy: -0.004 local terms energy: -127.452019 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -404.040509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.040509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.040509 (E_RNA) where: Base-Base interactions energy: -280.647 where: short stacking energy: -130.909 Base-Backbone interact. energy: -0.450 local terms energy: -122.943459 where: bonds (distance) C4'-P energy: -12.308 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -19.697 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: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -348.331969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.331969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.331969 (E_RNA) where: Base-Base interactions energy: -229.639 where: short stacking energy: -119.152 Base-Backbone interact. energy: -0.027 local terms energy: -118.666282 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -32.254 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: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -275.675303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.675303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.675303 (E_RNA) where: Base-Base interactions energy: -170.510 where: short stacking energy: -76.426 Base-Backbone interact. energy: 0.072 local terms energy: -105.237317 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -15.813 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: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -270.393942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.393942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.393942 (E_RNA) where: Base-Base interactions energy: -170.942 where: short stacking energy: -82.631 Base-Backbone interact. energy: -0.049 local terms energy: -99.402791 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -18.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -225.915567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.915567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.915567 (E_RNA) where: Base-Base interactions energy: -134.703 where: short stacking energy: -68.376 Base-Backbone interact. energy: 0.511 local terms energy: -91.724380 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -13.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -227.964211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.964211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.964211 (E_RNA) where: Base-Base interactions energy: -144.896 where: short stacking energy: -71.112 Base-Backbone interact. energy: -1.189 local terms energy: -81.879433 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -10.093 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -13.982 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: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -160.421066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.421066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.421066 (E_RNA) where: Base-Base interactions energy: -78.988 where: short stacking energy: -34.940 Base-Backbone interact. energy: -0.662 local terms energy: -80.771585 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -6.621 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: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -413.298264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.298264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.298264 (E_RNA) where: Base-Base interactions energy: -284.999 where: short stacking energy: -125.337 Base-Backbone interact. energy: -0.630 local terms energy: -127.669424 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -34.317 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: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -396.503539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.503539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.503539 (E_RNA) where: Base-Base interactions energy: -267.274 where: short stacking energy: -119.946 Base-Backbone interact. energy: -0.154 local terms energy: -129.075418 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -397.900267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.900267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.900267 (E_RNA) where: Base-Base interactions energy: -283.096 where: short stacking energy: -116.309 Base-Backbone interact. energy: -0.114 local terms energy: -114.690658 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -31.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -386.724326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.724326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.724326 (E_RNA) where: Base-Base interactions energy: -262.737 where: short stacking energy: -134.213 Base-Backbone interact. energy: -0.002 local terms energy: -123.985609 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -21.058 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: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -342.763644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.763644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.763644 (E_RNA) where: Base-Base interactions energy: -232.922 where: short stacking energy: -122.902 Base-Backbone interact. energy: -0.431 local terms energy: -109.410718 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -24.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -302.350554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.350554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.350554 (E_RNA) where: Base-Base interactions energy: -186.619 where: short stacking energy: -102.588 Base-Backbone interact. energy: -0.029 local terms energy: -115.702753 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -26.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -279.151806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.151806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.151806 (E_RNA) where: Base-Base interactions energy: -178.765 where: short stacking energy: -100.228 Base-Backbone interact. energy: 1.028 local terms energy: -101.414752 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -24.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -262.707902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.707902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.707902 (E_RNA) where: Base-Base interactions energy: -162.123 where: short stacking energy: -93.813 Base-Backbone interact. energy: -0.150 local terms energy: -100.435043 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -9.508 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: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -210.330455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.330455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.330455 (E_RNA) where: Base-Base interactions energy: -126.623 where: short stacking energy: -56.001 Base-Backbone interact. energy: -0.166 local terms energy: -83.541303 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -9.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -115.142310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.142310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.142310 (E_RNA) where: Base-Base interactions energy: -50.901 where: short stacking energy: -35.113 Base-Backbone interact. energy: -0.672 local terms energy: -63.569838 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: 1.180 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: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -410.570645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.570645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.570645 (E_RNA) where: Base-Base interactions energy: -279.523 where: short stacking energy: -126.999 Base-Backbone interact. energy: -0.399 local terms energy: -130.649026 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -19.070 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: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -399.813349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.813349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.813349 (E_RNA) where: Base-Base interactions energy: -279.570 where: short stacking energy: -131.446 Base-Backbone interact. energy: -1.143 local terms energy: -119.100868 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -34.390 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: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -400.528051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.528051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.528051 (E_RNA) where: Base-Base interactions energy: -276.372 where: short stacking energy: -116.716 Base-Backbone interact. energy: -0.004 local terms energy: -124.152365 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -33.407 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: 462 Temperature: 1.050000 Total energy: -383.736070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.736070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.736070 (E_RNA) where: Base-Base interactions energy: -254.895 where: short stacking energy: -114.317 Base-Backbone interact. energy: -0.060 local terms energy: -128.781743 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -353.698843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.698843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.698843 (E_RNA) where: Base-Base interactions energy: -242.361 where: short stacking energy: -104.534 Base-Backbone interact. energy: 0.016 local terms energy: -111.353620 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -28.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -314.523090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.523090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.523090 (E_RNA) where: Base-Base interactions energy: -207.960 where: short stacking energy: -99.021 Base-Backbone interact. energy: 2.732 local terms energy: -109.294562 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -23.951 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: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -276.275380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.275380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.275380 (E_RNA) where: Base-Base interactions energy: -181.268 where: short stacking energy: -86.270 Base-Backbone interact. energy: 0.166 local terms energy: -95.173935 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -17.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -234.198934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.198934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.198934 (E_RNA) where: Base-Base interactions energy: -145.676 where: short stacking energy: -72.473 Base-Backbone interact. energy: -0.082 local terms energy: -88.440732 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: -9.899 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: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -223.055615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.055615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.055615 (E_RNA) where: Base-Base interactions energy: -134.855 where: short stacking energy: -83.852 Base-Backbone interact. energy: -0.276 local terms energy: -87.924817 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -14.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -121.472235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.472235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.472235 (E_RNA) where: Base-Base interactions energy: -47.739 where: short stacking energy: -44.432 Base-Backbone interact. energy: -0.280 local terms energy: -73.453100 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: -10.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -407.162105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.162105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.162105 (E_RNA) where: Base-Base interactions energy: -276.935 where: short stacking energy: -137.736 Base-Backbone interact. energy: -0.241 local terms energy: -129.986084 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -37.193 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: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -398.240037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.240037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.240037 (E_RNA) where: Base-Base interactions energy: -263.688 where: short stacking energy: -117.196 Base-Backbone interact. energy: -0.672 local terms energy: -133.879792 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -398.092747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.092747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.092747 (E_RNA) where: Base-Base interactions energy: -271.212 where: short stacking energy: -132.631 Base-Backbone interact. energy: -0.067 local terms energy: -126.813369 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -350.471011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.471011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.471011 (E_RNA) where: Base-Base interactions energy: -233.231 where: short stacking energy: -116.043 Base-Backbone interact. energy: -0.027 local terms energy: -117.213690 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -35.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -381.927818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.927818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.927818 (E_RNA) where: Base-Base interactions energy: -259.865 where: short stacking energy: -119.698 Base-Backbone interact. energy: -1.080 local terms energy: -120.982370 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -323.025925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.025925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.025925 (E_RNA) where: Base-Base interactions energy: -229.630 where: short stacking energy: -99.521 Base-Backbone interact. energy: -0.421 local terms energy: -92.975809 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -26.988 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: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -287.357578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.357578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.357578 (E_RNA) where: Base-Base interactions energy: -194.977 where: short stacking energy: -105.274 Base-Backbone interact. energy: -0.287 local terms energy: -92.093223 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -25.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -247.395793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.395793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.395793 (E_RNA) where: Base-Base interactions energy: -149.656 where: short stacking energy: -77.542 Base-Backbone interact. energy: -0.624 local terms energy: -97.116061 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -16.475 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: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -226.419044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.419044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.419044 (E_RNA) where: Base-Base interactions energy: -134.822 where: short stacking energy: -67.279 Base-Backbone interact. energy: -0.261 local terms energy: -91.335562 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -10.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -127.846292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.846292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.846292 (E_RNA) where: Base-Base interactions energy: -68.513 where: short stacking energy: -60.060 Base-Backbone interact. energy: 0.402 local terms energy: -59.735519 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -4.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -414.156364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.156364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.156364 (E_RNA) where: Base-Base interactions energy: -279.180 where: short stacking energy: -134.836 Base-Backbone interact. energy: -0.616 local terms energy: -134.360806 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -403.824061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.824061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.824061 (E_RNA) where: Base-Base interactions energy: -278.717 where: short stacking energy: -128.916 Base-Backbone interact. energy: -0.025 local terms energy: -125.081876 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -16.283 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: 3, replica: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -397.384135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.384135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.384135 (E_RNA) where: Base-Base interactions energy: -271.349 where: short stacking energy: -121.369 Base-Backbone interact. energy: 0.328 local terms energy: -126.362926 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -33.550 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: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -357.906934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.906934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.906934 (E_RNA) where: Base-Base interactions energy: -234.475 where: short stacking energy: -117.192 Base-Backbone interact. energy: -0.763 local terms energy: -122.669392 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -33.065 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: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -382.730460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.730460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.730460 (E_RNA) where: Base-Base interactions energy: -263.553 where: short stacking energy: -120.271 Base-Backbone interact. energy: -0.639 local terms energy: -118.538618 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -34.179 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: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -308.770679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.770679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.770679 (E_RNA) where: Base-Base interactions energy: -198.567 where: short stacking energy: -93.901 Base-Backbone interact. energy: -0.186 local terms energy: -110.017360 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -23.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -266.740676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.740676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.740676 (E_RNA) where: Base-Base interactions energy: -159.830 where: short stacking energy: -87.958 Base-Backbone interact. energy: 0.476 local terms energy: -107.387033 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -22.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -226.733297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.733297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.733297 (E_RNA) where: Base-Base interactions energy: -137.508 where: short stacking energy: -64.595 Base-Backbone interact. energy: -0.118 local terms energy: -89.107701 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -8.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -216.008826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.008826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.008826 (E_RNA) where: Base-Base interactions energy: -121.313 where: short stacking energy: -70.410 Base-Backbone interact. energy: -0.165 local terms energy: -94.530429 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -13.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -124.805481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.805481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.805481 (E_RNA) where: Base-Base interactions energy: -46.122 where: short stacking energy: -41.116 Base-Backbone interact. energy: -0.399 local terms energy: -78.284065 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -0.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -408.836601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.836601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.836601 (E_RNA) where: Base-Base interactions energy: -279.314 where: short stacking energy: -126.603 Base-Backbone interact. energy: -0.674 local terms energy: -128.848459 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -401.706775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.706775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.706775 (E_RNA) where: Base-Base interactions energy: -276.773 where: short stacking energy: -121.118 Base-Backbone interact. energy: -0.632 local terms energy: -124.301408 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -18.606 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: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -398.307291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.307291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.307291 (E_RNA) where: Base-Base interactions energy: -273.352 where: short stacking energy: -131.889 Base-Backbone interact. energy: 0.757 local terms energy: -125.712156 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -19.527 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: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -360.818332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.818332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.818332 (E_RNA) where: Base-Base interactions energy: -240.605 where: short stacking energy: -128.332 Base-Backbone interact. energy: 1.849 local terms energy: -122.062295 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -34.393 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: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -368.060761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.060761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.060761 (E_RNA) where: Base-Base interactions energy: -261.056 where: short stacking energy: -124.763 Base-Backbone interact. energy: 0.447 local terms energy: -107.451821 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -30.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -288.622288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.622288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.622288 (E_RNA) where: Base-Base interactions energy: -201.098 where: short stacking energy: -85.011 Base-Backbone interact. energy: -0.236 local terms energy: -87.288753 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -18.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -256.806883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.806883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.806883 (E_RNA) where: Base-Base interactions energy: -161.472 where: short stacking energy: -88.155 Base-Backbone interact. energy: -0.285 local terms energy: -95.049799 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -15.605 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: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -232.153252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.153252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.153252 (E_RNA) where: Base-Base interactions energy: -139.457 where: short stacking energy: -87.923 Base-Backbone interact. energy: 1.613 local terms energy: -94.308609 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -19.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -216.910745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.910745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.910745 (E_RNA) where: Base-Base interactions energy: -133.091 where: short stacking energy: -68.738 Base-Backbone interact. energy: -0.408 local terms energy: -83.411555 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -10.889 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: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -141.706194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.706194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.706194 (E_RNA) where: Base-Base interactions energy: -67.561 where: short stacking energy: -47.346 Base-Backbone interact. energy: -0.555 local terms energy: -73.589980 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -5.429 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: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -404.040968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.040968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.040968 (E_RNA) where: Base-Base interactions energy: -274.130 where: short stacking energy: -126.781 Base-Backbone interact. energy: 0.491 local terms energy: -130.401966 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -400.190691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.190691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.190691 (E_RNA) where: Base-Base interactions energy: -271.877 where: short stacking energy: -123.788 Base-Backbone interact. energy: -0.341 local terms energy: -127.972491 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -16.607 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: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -392.743951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.743951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.743951 (E_RNA) where: Base-Base interactions energy: -263.393 where: short stacking energy: -118.588 Base-Backbone interact. energy: -0.001 local terms energy: -129.350010 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -366.026144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.026144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.026144 (E_RNA) where: Base-Base interactions energy: -238.579 where: short stacking energy: -114.810 Base-Backbone interact. energy: -0.611 local terms energy: -126.835712 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -34.539 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: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -325.057513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.057513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.057513 (E_RNA) where: Base-Base interactions energy: -209.812 where: short stacking energy: -107.354 Base-Backbone interact. energy: -0.265 local terms energy: -114.980567 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -13.841 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: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -376.390259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.390259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.390259 (E_RNA) where: Base-Base interactions energy: -251.068 where: short stacking energy: -124.005 Base-Backbone interact. energy: -0.019 local terms energy: -125.303929 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -30.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -252.320608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.320608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.320608 (E_RNA) where: Base-Base interactions energy: -161.021 where: short stacking energy: -85.994 Base-Backbone interact. energy: 0.408 local terms energy: -91.707509 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -21.277 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: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -238.613813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.613813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.613813 (E_RNA) where: Base-Base interactions energy: -151.481 where: short stacking energy: -80.156 Base-Backbone interact. energy: -0.154 local terms energy: -86.979012 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -4.585 tors. eta vs tors. theta energy: -18.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -201.327290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.327290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.327290 (E_RNA) where: Base-Base interactions energy: -127.617 where: short stacking energy: -57.095 Base-Backbone interact. energy: 0.109 local terms energy: -73.819258 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -5.618 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: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -127.169513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.169513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.169513 (E_RNA) where: Base-Base interactions energy: -47.411 where: short stacking energy: -36.953 Base-Backbone interact. energy: -0.657 local terms energy: -79.101996 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -4.722 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: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -409.393698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.393698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.393698 (E_RNA) where: Base-Base interactions energy: -280.458 where: short stacking energy: -126.632 Base-Backbone interact. energy: -0.198 local terms energy: -128.738304 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -404.324310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.324310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.324310 (E_RNA) where: Base-Base interactions energy: -282.960 where: short stacking energy: -123.810 Base-Backbone interact. energy: -1.335 local terms energy: -120.029196 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -392.456790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.456790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.456790 (E_RNA) where: Base-Base interactions energy: -260.083 where: short stacking energy: -129.483 Base-Backbone interact. energy: 0.268 local terms energy: -132.641770 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -356.244685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.244685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.244685 (E_RNA) where: Base-Base interactions energy: -245.631 where: short stacking energy: -114.448 Base-Backbone interact. energy: -0.080 local terms energy: -110.533522 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -28.586 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: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -319.999136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.999136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.999136 (E_RNA) where: Base-Base interactions energy: -217.549 where: short stacking energy: -102.355 Base-Backbone interact. energy: -0.394 local terms energy: -102.056622 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -22.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -382.114442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.114442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.114442 (E_RNA) where: Base-Base interactions energy: -264.431 where: short stacking energy: -121.518 Base-Backbone interact. energy: -1.920 local terms energy: -115.763340 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -32.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -259.889311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.889311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.889311 (E_RNA) where: Base-Base interactions energy: -161.398 where: short stacking energy: -75.801 Base-Backbone interact. energy: -2.127 local terms energy: -96.365094 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -16.191 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: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -242.616818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.616818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.616818 (E_RNA) where: Base-Base interactions energy: -149.283 where: short stacking energy: -73.322 Base-Backbone interact. energy: -0.568 local terms energy: -92.766029 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -17.027 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: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -220.790496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.790496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.790496 (E_RNA) where: Base-Base interactions energy: -133.621 where: short stacking energy: -68.531 Base-Backbone interact. energy: -0.525 local terms energy: -86.644373 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -12.717 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -20.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -121.363308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.363308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.363308 (E_RNA) where: Base-Base interactions energy: -41.152 where: short stacking energy: -37.747 Base-Backbone interact. energy: -0.313 local terms energy: -79.898056 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -0.483 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: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -411.565238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.565238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.565238 (E_RNA) where: Base-Base interactions energy: -270.608 where: short stacking energy: -113.496 Base-Backbone interact. energy: -1.041 local terms energy: -139.916268 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -400.249534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.249534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.249534 (E_RNA) where: Base-Base interactions energy: -281.276 where: short stacking energy: -122.183 Base-Backbone interact. energy: -0.664 local terms energy: -118.308980 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -12.963 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: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -392.115022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.115022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.115022 (E_RNA) where: Base-Base interactions energy: -253.840 where: short stacking energy: -126.125 Base-Backbone interact. energy: -1.000 local terms energy: -137.274976 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -19.716 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: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -359.419642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.419642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.419642 (E_RNA) where: Base-Base interactions energy: -236.399 where: short stacking energy: -118.792 Base-Backbone interact. energy: -1.090 local terms energy: -121.930661 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -32.146 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: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -385.006214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.006214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.006214 (E_RNA) where: Base-Base interactions energy: -256.912 where: short stacking energy: -117.900 Base-Backbone interact. energy: 0.374 local terms energy: -128.468228 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -303.008882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.008882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.008882 (E_RNA) where: Base-Base interactions energy: -210.893 where: short stacking energy: -91.851 Base-Backbone interact. energy: -0.371 local terms energy: -91.744915 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -13.783 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: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -277.964542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.964542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.964542 (E_RNA) where: Base-Base interactions energy: -173.335 where: short stacking energy: -93.074 Base-Backbone interact. energy: -0.145 local terms energy: -104.484067 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -19.834 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: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -238.267151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.267151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.267151 (E_RNA) where: Base-Base interactions energy: -154.436 where: short stacking energy: -69.088 Base-Backbone interact. energy: -0.129 local terms energy: -83.701508 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -14.559 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -12.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -219.828931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.828931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.828931 (E_RNA) where: Base-Base interactions energy: -131.795 where: short stacking energy: -54.656 Base-Backbone interact. energy: 0.352 local terms energy: -88.386273 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -10.207 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: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -129.923414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.923414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.923414 (E_RNA) where: Base-Base interactions energy: -51.704 where: short stacking energy: -51.704 Base-Backbone interact. energy: -0.192 local terms energy: -78.027574 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -12.855 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -9.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -402.670916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.670916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.670916 (E_RNA) where: Base-Base interactions energy: -271.040 where: short stacking energy: -128.335 Base-Backbone interact. energy: -0.498 local terms energy: -131.133359 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -404.458639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.458639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.458639 (E_RNA) where: Base-Base interactions energy: -288.353 where: short stacking energy: -123.351 Base-Backbone interact. energy: -0.320 local terms energy: -115.785437 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -32.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -382.425886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.425886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.425886 (E_RNA) where: Base-Base interactions energy: -267.867 where: short stacking energy: -121.590 Base-Backbone interact. energy: 0.537 local terms energy: -115.096017 where: bonds (distance) C4'-P energy: -12.490 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -374.007051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.007051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.007051 (E_RNA) where: Base-Base interactions energy: -259.290 where: short stacking energy: -122.337 Base-Backbone interact. energy: -0.427 local terms energy: -114.290213 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -29.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -342.909714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.909714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.909714 (E_RNA) where: Base-Base interactions energy: -235.403 where: short stacking energy: -117.637 Base-Backbone interact. energy: -0.007 local terms energy: -107.499377 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -14.246 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: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -308.418311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.418311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.418311 (E_RNA) where: Base-Base interactions energy: -201.754 where: short stacking energy: -111.765 Base-Backbone interact. energy: -0.319 local terms energy: -106.345918 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -26.410 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: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -266.363189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.363189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.363189 (E_RNA) where: Base-Base interactions energy: -166.248 where: short stacking energy: -83.041 Base-Backbone interact. energy: -0.129 local terms energy: -99.986837 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -24.249 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: 469 Temperature: 1.250000 Total energy: -232.743499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.743499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.743499 (E_RNA) where: Base-Base interactions energy: -134.065 where: short stacking energy: -84.221 Base-Backbone interact. energy: -0.256 local terms energy: -98.423189 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -21.348 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: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -220.559099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.559099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.559099 (E_RNA) where: Base-Base interactions energy: -119.718 where: short stacking energy: -56.049 Base-Backbone interact. energy: -0.182 local terms energy: -100.658608 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -14.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -117.497184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.497184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.497184 (E_RNA) where: Base-Base interactions energy: -39.419 where: short stacking energy: -35.151 Base-Backbone interact. energy: -0.273 local terms energy: -77.805706 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -0.684 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: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -415.073075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.073075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.073075 (E_RNA) where: Base-Base interactions energy: -286.491 where: short stacking energy: -135.482 Base-Backbone interact. energy: -0.008 local terms energy: -128.573668 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -35.911 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: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -402.760251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.760251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.760251 (E_RNA) where: Base-Base interactions energy: -279.353 where: short stacking energy: -132.321 Base-Backbone interact. energy: -0.778 local terms energy: -122.628867 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -16.165 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: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -385.320742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.320742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.320742 (E_RNA) where: Base-Base interactions energy: -273.451 where: short stacking energy: -124.039 Base-Backbone interact. energy: -0.027 local terms energy: -111.843606 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -13.925 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: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -390.198403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.198403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.198403 (E_RNA) where: Base-Base interactions energy: -273.144 where: short stacking energy: -122.326 Base-Backbone interact. energy: -0.003 local terms energy: -117.051061 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -339.770236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.770236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.770236 (E_RNA) where: Base-Base interactions energy: -222.831 where: short stacking energy: -115.711 Base-Backbone interact. energy: -0.228 local terms energy: -116.711180 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -29.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -329.853655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.853655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.853655 (E_RNA) where: Base-Base interactions energy: -219.495 where: short stacking energy: -102.391 Base-Backbone interact. energy: -0.063 local terms energy: -110.295410 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -30.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -273.827687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.827687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.827687 (E_RNA) where: Base-Base interactions energy: -177.919 where: short stacking energy: -92.531 Base-Backbone interact. energy: -0.072 local terms energy: -95.837111 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -22.840 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: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -239.946249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.946249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.946249 (E_RNA) where: Base-Base interactions energy: -153.729 where: short stacking energy: -69.470 Base-Backbone interact. energy: 1.264 local terms energy: -87.481032 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -16.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -218.870194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.870194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.870194 (E_RNA) where: Base-Base interactions energy: -142.919 where: short stacking energy: -85.728 Base-Backbone interact. energy: -0.314 local terms energy: -75.637449 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -10.784 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: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -129.351355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.351355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.351355 (E_RNA) where: Base-Base interactions energy: -50.364 where: short stacking energy: -48.695 Base-Backbone interact. energy: -0.853 local terms energy: -78.134207 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -9.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -409.560402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.560402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.560402 (E_RNA) where: Base-Base interactions energy: -291.527 where: short stacking energy: -122.733 Base-Backbone interact. energy: -0.689 local terms energy: -117.344528 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -405.603445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.603445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.603445 (E_RNA) where: Base-Base interactions energy: -274.042 where: short stacking energy: -131.363 Base-Backbone interact. energy: -0.643 local terms energy: -130.918533 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -389.546159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.546159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.546159 (E_RNA) where: Base-Base interactions energy: -272.053 where: short stacking energy: -136.734 Base-Backbone interact. energy: -1.074 local terms energy: -116.419497 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -33.427 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: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -392.814687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.814687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.814687 (E_RNA) where: Base-Base interactions energy: -260.062 where: short stacking energy: -113.310 Base-Backbone interact. energy: -0.612 local terms energy: -132.140601 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -35.687 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: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -341.883224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.883224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.883224 (E_RNA) where: Base-Base interactions energy: -221.682 where: short stacking energy: -108.736 Base-Backbone interact. energy: 2.260 local terms energy: -122.460877 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -31.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -343.397726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.397726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.397726 (E_RNA) where: Base-Base interactions energy: -230.687 where: short stacking energy: -100.959 Base-Backbone interact. energy: 0.090 local terms energy: -112.800099 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -279.783181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.783181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.783181 (E_RNA) where: Base-Base interactions energy: -174.873 where: short stacking energy: -90.786 Base-Backbone interact. energy: -0.256 local terms energy: -104.654466 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -20.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -242.087745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.087745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.087745 (E_RNA) where: Base-Base interactions energy: -150.115 where: short stacking energy: -69.501 Base-Backbone interact. energy: -0.543 local terms energy: -91.429586 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -11.558 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: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -222.423937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.423937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.423937 (E_RNA) where: Base-Base interactions energy: -139.329 where: short stacking energy: -68.573 Base-Backbone interact. energy: 2.121 local terms energy: -85.216429 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -9.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -126.718822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.718822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.718822 (E_RNA) where: Base-Base interactions energy: -50.046 where: short stacking energy: -47.354 Base-Backbone interact. energy: -0.560 local terms energy: -76.112106 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -4.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -407.723439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.723439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.723439 (E_RNA) where: Base-Base interactions energy: -287.757 where: short stacking energy: -131.742 Base-Backbone interact. energy: -0.738 local terms energy: -119.229084 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -33.253 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: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -409.030541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.030541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.030541 (E_RNA) where: Base-Base interactions energy: -284.274 where: short stacking energy: -130.555 Base-Backbone interact. energy: -1.854 local terms energy: -122.902123 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -386.333018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.333018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.333018 (E_RNA) where: Base-Base interactions energy: -260.566 where: short stacking energy: -125.112 Base-Backbone interact. energy: -0.030 local terms energy: -125.736453 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -395.858717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.858717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.858717 (E_RNA) where: Base-Base interactions energy: -271.894 where: short stacking energy: -120.536 Base-Backbone interact. energy: -0.476 local terms energy: -123.489392 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -338.107971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.107971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.107971 (E_RNA) where: Base-Base interactions energy: -221.730 where: short stacking energy: -104.785 Base-Backbone interact. energy: 0.525 local terms energy: -116.902372 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -17.373 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: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -308.938682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.938682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.938682 (E_RNA) where: Base-Base interactions energy: -196.795 where: short stacking energy: -104.962 Base-Backbone interact. energy: -0.085 local terms energy: -112.058584 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -32.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -273.889489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.889489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.889489 (E_RNA) where: Base-Base interactions energy: -176.732 where: short stacking energy: -89.887 Base-Backbone interact. energy: -0.010 local terms energy: -97.147169 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -19.128 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: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -231.887089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.887089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.887089 (E_RNA) where: Base-Base interactions energy: -135.506 where: short stacking energy: -72.426 Base-Backbone interact. energy: -0.008 local terms energy: -96.372304 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -15.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -209.513807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.513807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.513807 (E_RNA) where: Base-Base interactions energy: -132.736 where: short stacking energy: -59.476 Base-Backbone interact. energy: 0.681 local terms energy: -77.458873 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -6.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -121.582434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.582434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.582434 (E_RNA) where: Base-Base interactions energy: -55.884 where: short stacking energy: -46.930 Base-Backbone interact. energy: -0.843 local terms energy: -64.856079 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -0.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -398.059394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.059394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.059394 (E_RNA) where: Base-Base interactions energy: -272.512 where: short stacking energy: -117.593 Base-Backbone interact. energy: -1.021 local terms energy: -124.526420 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -403.103112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.103112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.103112 (E_RNA) where: Base-Base interactions energy: -274.530 where: short stacking energy: -124.523 Base-Backbone interact. energy: -0.481 local terms energy: -128.092351 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -17.949 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: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -395.978290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.978290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.978290 (E_RNA) where: Base-Base interactions energy: -272.188 where: short stacking energy: -127.497 Base-Backbone interact. energy: -0.921 local terms energy: -122.868827 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -386.264776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.264776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.264776 (E_RNA) where: Base-Base interactions energy: -267.050 where: short stacking energy: -123.206 Base-Backbone interact. energy: 0.252 local terms energy: -119.467647 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -353.393476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.393476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.393476 (E_RNA) where: Base-Base interactions energy: -231.713 where: short stacking energy: -105.899 Base-Backbone interact. energy: 1.595 local terms energy: -123.275283 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -28.801 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: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -297.881299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.881299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.881299 (E_RNA) where: Base-Base interactions energy: -188.635 where: short stacking energy: -92.614 Base-Backbone interact. energy: 0.212 local terms energy: -109.458729 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -12.701 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: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -277.729844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.729844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.729844 (E_RNA) where: Base-Base interactions energy: -169.509 where: short stacking energy: -76.344 Base-Backbone interact. energy: -0.288 local terms energy: -107.932575 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -19.014 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: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -225.023527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.023527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.023527 (E_RNA) where: Base-Base interactions energy: -139.124 where: short stacking energy: -79.355 Base-Backbone interact. energy: -0.116 local terms energy: -85.783970 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -11.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -218.799048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.799048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.799048 (E_RNA) where: Base-Base interactions energy: -149.524 where: short stacking energy: -62.724 Base-Backbone interact. energy: -0.786 local terms energy: -68.488952 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -3.735 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: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -127.534551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.534551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.534551 (E_RNA) where: Base-Base interactions energy: -53.500 where: short stacking energy: -36.026 Base-Backbone interact. energy: 0.887 local terms energy: -74.921567 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -4.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -401.874241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.874241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.874241 (E_RNA) where: Base-Base interactions energy: -274.549 where: short stacking energy: -131.720 Base-Backbone interact. energy: -0.420 local terms energy: -126.904488 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -34.494 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: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -409.782930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.782930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.782930 (E_RNA) where: Base-Base interactions energy: -281.593 where: short stacking energy: -133.330 Base-Backbone interact. energy: -0.576 local terms energy: -127.614388 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -38.502 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: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -385.152007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.152007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.152007 (E_RNA) where: Base-Base interactions energy: -273.657 where: short stacking energy: -128.169 Base-Backbone interact. energy: -0.461 local terms energy: -111.033196 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -17.697 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: 474 Temperature: 1.050000 Total energy: -375.713408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.713408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.713408 (E_RNA) where: Base-Base interactions energy: -265.960 where: short stacking energy: -117.068 Base-Backbone interact. energy: -0.642 local terms energy: -109.111722 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -30.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -332.798929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.798929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.798929 (E_RNA) where: Base-Base interactions energy: -218.595 where: short stacking energy: -96.522 Base-Backbone interact. energy: -0.143 local terms energy: -114.060711 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -23.305 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: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -326.106487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.106487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.106487 (E_RNA) where: Base-Base interactions energy: -217.633 where: short stacking energy: -104.996 Base-Backbone interact. energy: -0.054 local terms energy: -108.419687 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -27.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -271.163144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.163144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.163144 (E_RNA) where: Base-Base interactions energy: -172.137 where: short stacking energy: -77.902 Base-Backbone interact. energy: -0.763 local terms energy: -98.263393 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -213.919881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.919881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.919881 (E_RNA) where: Base-Base interactions energy: -124.865 where: short stacking energy: -59.418 Base-Backbone interact. energy: -1.083 local terms energy: -87.972226 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: -13.189 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: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -210.809932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.809932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.809932 (E_RNA) where: Base-Base interactions energy: -126.711 where: short stacking energy: -58.921 Base-Backbone interact. energy: -0.648 local terms energy: -83.450819 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: -9.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -122.394186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.394186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.394186 (E_RNA) where: Base-Base interactions energy: -53.638 where: short stacking energy: -36.607 Base-Backbone interact. energy: -1.412 local terms energy: -67.343759 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -4.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -402.231263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.231263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.231263 (E_RNA) where: Base-Base interactions energy: -275.836 where: short stacking energy: -134.158 Base-Backbone interact. energy: -0.189 local terms energy: -126.206772 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -34.149 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: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -411.001368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.001368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.001368 (E_RNA) where: Base-Base interactions energy: -277.883 where: short stacking energy: -127.508 Base-Backbone interact. energy: -1.133 local terms energy: -131.985596 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -38.016 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: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -404.792008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.792008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.792008 (E_RNA) where: Base-Base interactions energy: -281.287 where: short stacking energy: -115.707 Base-Backbone interact. energy: -0.792 local terms energy: -122.713216 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -33.961 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: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -339.403277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.403277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.403277 (E_RNA) where: Base-Base interactions energy: -222.278 where: short stacking energy: -106.377 Base-Backbone interact. energy: -1.380 local terms energy: -115.745027 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -29.034 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: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -384.733086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.733086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.733086 (E_RNA) where: Base-Base interactions energy: -265.929 where: short stacking energy: -117.632 Base-Backbone interact. energy: -0.208 local terms energy: -118.596798 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -33.113 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: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -280.361277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.361277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.361277 (E_RNA) where: Base-Base interactions energy: -187.893 where: short stacking energy: -93.443 Base-Backbone interact. energy: -0.586 local terms energy: -91.882685 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -19.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -293.672314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.672314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.672314 (E_RNA) where: Base-Base interactions energy: -187.329 where: short stacking energy: -99.497 Base-Backbone interact. energy: -0.072 local terms energy: -106.271118 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -26.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -228.753815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.753815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.753815 (E_RNA) where: Base-Base interactions energy: -137.989 where: short stacking energy: -66.308 Base-Backbone interact. energy: -0.069 local terms energy: -90.695889 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -17.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -227.634794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.634794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.634794 (E_RNA) where: Base-Base interactions energy: -147.599 where: short stacking energy: -78.656 Base-Backbone interact. energy: 1.867 local terms energy: -81.903212 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -10.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -116.644952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.644952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.644952 (E_RNA) where: Base-Base interactions energy: -39.513 where: short stacking energy: -35.847 Base-Backbone interact. energy: -0.227 local terms energy: -76.904577 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: 0.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -419.712622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.712622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.712622 (E_RNA) where: Base-Base interactions energy: -285.761 where: short stacking energy: -127.529 Base-Backbone interact. energy: -1.163 local terms energy: -132.789108 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -402.521807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.521807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.521807 (E_RNA) where: Base-Base interactions energy: -267.522 where: short stacking energy: -129.186 Base-Backbone interact. energy: -0.763 local terms energy: -134.237286 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -36.107 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: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -399.420783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.420783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.420783 (E_RNA) where: Base-Base interactions energy: -275.156 where: short stacking energy: -132.646 Base-Backbone interact. energy: -0.442 local terms energy: -123.823111 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -16.113 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: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -344.512986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.512986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.512986 (E_RNA) where: Base-Base interactions energy: -228.592 where: short stacking energy: -105.914 Base-Backbone interact. energy: -0.030 local terms energy: -115.891119 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -26.222 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: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -359.279219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.279219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.279219 (E_RNA) where: Base-Base interactions energy: -254.350 where: short stacking energy: -113.188 Base-Backbone interact. energy: -0.373 local terms energy: -104.555618 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -16.781 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: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -287.882129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.882129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.882129 (E_RNA) where: Base-Base interactions energy: -180.117 where: short stacking energy: -86.641 Base-Backbone interact. energy: -0.489 local terms energy: -107.276313 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -14.721 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: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -303.280427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.280427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.280427 (E_RNA) where: Base-Base interactions energy: -197.226 where: short stacking energy: -94.767 Base-Backbone interact. energy: -0.185 local terms energy: -105.869199 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -24.913 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: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -221.214409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.214409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.214409 (E_RNA) where: Base-Base interactions energy: -144.080 where: short stacking energy: -72.277 Base-Backbone interact. energy: -0.470 local terms energy: -76.664513 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -12.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -226.013211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.013211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.013211 (E_RNA) where: Base-Base interactions energy: -130.723 where: short stacking energy: -66.743 Base-Backbone interact. energy: -0.233 local terms energy: -95.057246 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -9.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -131.284918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.284918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.284918 (E_RNA) where: Base-Base interactions energy: -69.224 where: short stacking energy: -62.727 Base-Backbone interact. energy: -0.740 local terms energy: -61.320468 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -6.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -414.664864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.664864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.664864 (E_RNA) where: Base-Base interactions energy: -280.546 where: short stacking energy: -128.195 Base-Backbone interact. energy: -0.439 local terms energy: -133.679792 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -36.315 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: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -402.118185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.118185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.118185 (E_RNA) where: Base-Base interactions energy: -274.773 where: short stacking energy: -119.035 Base-Backbone interact. energy: -0.056 local terms energy: -127.289058 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -34.602 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: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -395.318673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.318673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.318673 (E_RNA) where: Base-Base interactions energy: -277.437 where: short stacking energy: -125.492 Base-Backbone interact. energy: -0.020 local terms energy: -117.861298 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -366.981835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.981835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.981835 (E_RNA) where: Base-Base interactions energy: -259.247 where: short stacking energy: -120.470 Base-Backbone interact. energy: -1.153 local terms energy: -106.581150 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -29.845 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: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -337.019303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.019303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.019303 (E_RNA) where: Base-Base interactions energy: -227.406 where: short stacking energy: -105.876 Base-Backbone interact. energy: -0.114 local terms energy: -109.498957 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -27.265 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: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -305.235036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.235036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.235036 (E_RNA) where: Base-Base interactions energy: -223.011 where: short stacking energy: -96.434 Base-Backbone interact. energy: -0.204 local terms energy: -82.019956 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -6.304 tors. eta vs tors. theta energy: -22.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -305.265997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.265997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.265997 (E_RNA) where: Base-Base interactions energy: -201.624 where: short stacking energy: -99.334 Base-Backbone interact. energy: -0.385 local terms energy: -103.256549 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -13.710 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: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -233.340115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.340115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.340115 (E_RNA) where: Base-Base interactions energy: -139.420 where: short stacking energy: -80.753 Base-Backbone interact. energy: 0.024 local terms energy: -93.944254 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -19.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -216.762154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.762154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.762154 (E_RNA) where: Base-Base interactions energy: -131.000 where: short stacking energy: -50.902 Base-Backbone interact. energy: -0.703 local terms energy: -85.059167 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -6.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -137.754529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.754529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.754529 (E_RNA) where: Base-Base interactions energy: -68.785 where: short stacking energy: -42.046 Base-Backbone interact. energy: -1.397 local terms energy: -67.572230 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: 1.166 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: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -420.222251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.222251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.222251 (E_RNA) where: Base-Base interactions energy: -294.160 where: short stacking energy: -135.763 Base-Backbone interact. energy: -0.465 local terms energy: -125.597129 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -395.026623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.026623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.026623 (E_RNA) where: Base-Base interactions energy: -280.773 where: short stacking energy: -113.834 Base-Backbone interact. energy: 1.830 local terms energy: -116.083811 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -26.903 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: 478 Temperature: 1.000000 Total energy: -389.390036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.390036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.390036 (E_RNA) where: Base-Base interactions energy: -269.034 where: short stacking energy: -126.882 Base-Backbone interact. energy: -0.097 local terms energy: -120.258224 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -34.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -380.420656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.420656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.420656 (E_RNA) where: Base-Base interactions energy: -265.947 where: short stacking energy: -125.185 Base-Backbone interact. energy: 0.545 local terms energy: -115.019069 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -33.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -320.291706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.291706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.291706 (E_RNA) where: Base-Base interactions energy: -223.856 where: short stacking energy: -98.043 Base-Backbone interact. energy: -0.227 local terms energy: -96.209133 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -21.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -310.785230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.785230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.785230 (E_RNA) where: Base-Base interactions energy: -206.086 where: short stacking energy: -94.002 Base-Backbone interact. energy: -0.030 local terms energy: -104.669640 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -23.853 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: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -329.277284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.277284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.277284 (E_RNA) where: Base-Base interactions energy: -228.492 where: short stacking energy: -106.062 Base-Backbone interact. energy: -0.005 local terms energy: -100.779839 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -27.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -228.642108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.642108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.642108 (E_RNA) where: Base-Base interactions energy: -137.287 where: short stacking energy: -74.290 Base-Backbone interact. energy: -0.335 local terms energy: -91.020002 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -13.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -214.281335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.281335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.281335 (E_RNA) where: Base-Base interactions energy: -126.115 where: short stacking energy: -48.025 Base-Backbone interact. energy: -1.400 local terms energy: -86.766673 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -7.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -114.996591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.996591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.996591 (E_RNA) where: Base-Base interactions energy: -39.664 where: short stacking energy: -32.124 Base-Backbone interact. energy: -0.354 local terms energy: -74.979025 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -6.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -407.414403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.414403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.414403 (E_RNA) where: Base-Base interactions energy: -276.212 where: short stacking energy: -134.875 Base-Backbone interact. energy: -0.015 local terms energy: -131.187391 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -39.534 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: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -397.622064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.622064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.622064 (E_RNA) where: Base-Base interactions energy: -269.324 where: short stacking energy: -129.449 Base-Backbone interact. energy: -0.274 local terms energy: -128.024553 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -402.377402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.377402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.377402 (E_RNA) where: Base-Base interactions energy: -277.338 where: short stacking energy: -126.631 Base-Backbone interact. energy: -0.085 local terms energy: -124.954622 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -34.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -395.116934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.116934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.116934 (E_RNA) where: Base-Base interactions energy: -272.140 where: short stacking energy: -113.321 Base-Backbone interact. energy: -2.143 local terms energy: -120.833894 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -327.878038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.878038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.878038 (E_RNA) where: Base-Base interactions energy: -217.862 where: short stacking energy: -94.636 Base-Backbone interact. energy: -0.821 local terms energy: -109.195192 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -26.214 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: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -341.151031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.151031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.151031 (E_RNA) where: Base-Base interactions energy: -220.159 where: short stacking energy: -108.251 Base-Backbone interact. energy: -0.006 local terms energy: -120.986157 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -32.133 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: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -282.951710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.951710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.951710 (E_RNA) where: Base-Base interactions energy: -180.663 where: short stacking energy: -95.119 Base-Backbone interact. energy: -0.599 local terms energy: -101.689365 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -19.565 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: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -221.332750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.332750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.332750 (E_RNA) where: Base-Base interactions energy: -137.227 where: short stacking energy: -63.047 Base-Backbone interact. energy: -0.268 local terms energy: -83.837903 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -5.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -226.358589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.358589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.358589 (E_RNA) where: Base-Base interactions energy: -140.498 where: short stacking energy: -72.708 Base-Backbone interact. energy: 0.162 local terms energy: -86.022815 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -10.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -139.551750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.551750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.551750 (E_RNA) where: Base-Base interactions energy: -62.277 where: short stacking energy: -56.921 Base-Backbone interact. energy: -0.438 local terms energy: -76.836467 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -12.451 flat angles P-C4'-P energy: -10.227 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: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -422.239776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.239776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.239776 (E_RNA) where: Base-Base interactions energy: -292.427 where: short stacking energy: -127.825 Base-Backbone interact. energy: -1.321 local terms energy: -128.492055 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -22.568 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: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -395.448243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.448243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.448243 (E_RNA) where: Base-Base interactions energy: -270.046 where: short stacking energy: -122.513 Base-Backbone interact. energy: -2.136 local terms energy: -123.266377 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -19.928 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: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -405.950736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.950736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.950736 (E_RNA) where: Base-Base interactions energy: -278.405 where: short stacking energy: -125.628 Base-Backbone interact. energy: 0.139 local terms energy: -127.684861 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -32.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -388.619966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.619966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.619966 (E_RNA) where: Base-Base interactions energy: -276.707 where: short stacking energy: -117.963 Base-Backbone interact. energy: -0.192 local terms energy: -111.721044 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -30.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -333.962399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.962399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.962399 (E_RNA) where: Base-Base interactions energy: -226.975 where: short stacking energy: -100.145 Base-Backbone interact. energy: 0.286 local terms energy: -107.273357 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -23.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -319.318923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.318923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.318923 (E_RNA) where: Base-Base interactions energy: -207.643 where: short stacking energy: -99.194 Base-Backbone interact. energy: -0.117 local terms energy: -111.558985 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -27.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -270.943817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.943817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.943817 (E_RNA) where: Base-Base interactions energy: -171.646 where: short stacking energy: -80.652 Base-Backbone interact. energy: -0.359 local terms energy: -98.939609 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -17.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -212.326239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.326239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.326239 (E_RNA) where: Base-Base interactions energy: -124.457 where: short stacking energy: -73.798 Base-Backbone interact. energy: -0.121 local terms energy: -87.748457 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -18.273 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: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -221.127744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.127744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.127744 (E_RNA) where: Base-Base interactions energy: -135.671 where: short stacking energy: -66.108 Base-Backbone interact. energy: -0.476 local terms energy: -84.980976 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -6.300 tors. eta vs tors. theta energy: -14.488 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: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -115.252578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.252578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.252578 (E_RNA) where: Base-Base interactions energy: -38.436 where: short stacking energy: -36.596 Base-Backbone interact. energy: -0.166 local terms energy: -76.650199 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -3.179 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: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -401.446888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.446888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.446888 (E_RNA) where: Base-Base interactions energy: -271.065 where: short stacking energy: -118.262 Base-Backbone interact. energy: 1.002 local terms energy: -131.383668 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -32.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -399.800868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.800868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.800868 (E_RNA) where: Base-Base interactions energy: -272.154 where: short stacking energy: -121.238 Base-Backbone interact. energy: -0.308 local terms energy: -127.338095 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -37.293 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: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -393.918460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.918460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.918460 (E_RNA) where: Base-Base interactions energy: -260.267 where: short stacking energy: -122.634 Base-Backbone interact. energy: -0.703 local terms energy: -132.947825 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -20.821 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: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -390.495851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.495851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.495851 (E_RNA) where: Base-Base interactions energy: -267.183 where: short stacking energy: -116.267 Base-Backbone interact. energy: -0.563 local terms energy: -122.749171 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -37.512 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: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -337.242134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.242134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.242134 (E_RNA) where: Base-Base interactions energy: -223.710 where: short stacking energy: -98.829 Base-Backbone interact. energy: -0.709 local terms energy: -112.823252 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -29.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -336.065743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.065743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.065743 (E_RNA) where: Base-Base interactions energy: -210.543 where: short stacking energy: -119.069 Base-Backbone interact. energy: -0.112 local terms energy: -125.410656 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -28.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -257.153246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.153246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.153246 (E_RNA) where: Base-Base interactions energy: -154.825 where: short stacking energy: -83.107 Base-Backbone interact. energy: -0.155 local terms energy: -102.173910 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -18.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -224.114194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.114194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.114194 (E_RNA) where: Base-Base interactions energy: -131.292 where: short stacking energy: -66.661 Base-Backbone interact. energy: -0.461 local terms energy: -92.361034 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -15.348 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: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -219.480997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.480997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.480997 (E_RNA) where: Base-Base interactions energy: -138.801 where: short stacking energy: -76.716 Base-Backbone interact. energy: -0.119 local terms energy: -80.560101 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -5.121 tors. eta vs tors. theta energy: -15.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -127.792072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.792072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.792072 (E_RNA) where: Base-Base interactions energy: -51.499 where: short stacking energy: -51.499 Base-Backbone interact. energy: -0.089 local terms energy: -76.203713 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -5.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -413.544259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.544259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.544259 (E_RNA) where: Base-Base interactions energy: -285.565 where: short stacking energy: -123.162 Base-Backbone interact. energy: -1.285 local terms energy: -126.694677 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -36.180 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: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -396.815063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.815063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.815063 (E_RNA) where: Base-Base interactions energy: -265.502 where: short stacking energy: -122.424 Base-Backbone interact. energy: -1.404 local terms energy: -129.908482 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -407.752884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.752884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.752884 (E_RNA) where: Base-Base interactions energy: -279.604 where: short stacking energy: -136.009 Base-Backbone interact. energy: -0.009 local terms energy: -128.139797 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -17.001 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: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -378.190222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.190222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.190222 (E_RNA) where: Base-Base interactions energy: -253.218 where: short stacking energy: -116.463 Base-Backbone interact. energy: -0.136 local terms energy: -124.836005 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -347.100155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.100155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.100155 (E_RNA) where: Base-Base interactions energy: -217.387 where: short stacking energy: -102.191 Base-Backbone interact. energy: -1.123 local terms energy: -128.590437 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -32.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -332.084546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.084546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.084546 (E_RNA) where: Base-Base interactions energy: -222.315 where: short stacking energy: -98.799 Base-Backbone interact. energy: -0.107 local terms energy: -109.662542 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -22.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -247.649835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.649835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.649835 (E_RNA) where: Base-Base interactions energy: -157.473 where: short stacking energy: -78.555 Base-Backbone interact. energy: -0.517 local terms energy: -89.660467 where: bonds (distance) C4'-P energy: -10.745 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -19.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -209.847239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.847239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.847239 (E_RNA) where: Base-Base interactions energy: -118.815 where: short stacking energy: -59.155 Base-Backbone interact. energy: -0.611 local terms energy: -90.421144 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -12.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -231.886736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.886736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.886736 (E_RNA) where: Base-Base interactions energy: -136.785 where: short stacking energy: -72.590 Base-Backbone interact. energy: -0.325 local terms energy: -94.776713 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -16.006 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: 10, replica: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -140.468741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.468741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.468741 (E_RNA) where: Base-Base interactions energy: -66.914 where: short stacking energy: -46.307 Base-Backbone interact. energy: -1.132 local terms energy: -72.422236 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -0.752 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: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -413.003054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.003054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.003054 (E_RNA) where: Base-Base interactions energy: -282.440 where: short stacking energy: -129.792 Base-Backbone interact. energy: -0.679 local terms energy: -129.884459 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -37.160 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: 483 Temperature: 0.950000 Total energy: -414.072948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.072948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.072948 (E_RNA) where: Base-Base interactions energy: -282.761 where: short stacking energy: -122.033 Base-Backbone interact. energy: -0.388 local terms energy: -130.923334 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -34.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -384.308243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.308243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.308243 (E_RNA) where: Base-Base interactions energy: -264.135 where: short stacking energy: -123.595 Base-Backbone interact. energy: -0.286 local terms energy: -119.887297 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -34.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -366.671208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.671208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.671208 (E_RNA) where: Base-Base interactions energy: -249.906 where: short stacking energy: -121.006 Base-Backbone interact. energy: 1.319 local terms energy: -118.084282 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -35.335 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: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -326.732420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.732420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.732420 (E_RNA) where: Base-Base interactions energy: -215.273 where: short stacking energy: -106.608 Base-Backbone interact. energy: -0.068 local terms energy: -111.391504 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -24.781 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: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -307.506877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.506877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.506877 (E_RNA) where: Base-Base interactions energy: -217.770 where: short stacking energy: -104.933 Base-Backbone interact. energy: -0.515 local terms energy: -89.221401 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -20.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -263.289792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.289792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.289792 (E_RNA) where: Base-Base interactions energy: -163.413 where: short stacking energy: -88.267 Base-Backbone interact. energy: -1.568 local terms energy: -98.308993 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -22.170 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: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -235.198864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.198864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.198864 (E_RNA) where: Base-Base interactions energy: -144.790 where: short stacking energy: -83.244 Base-Backbone interact. energy: -0.230 local terms energy: -90.179421 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -19.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -209.575650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.575650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.575650 (E_RNA) where: Base-Base interactions energy: -131.629 where: short stacking energy: -61.468 Base-Backbone interact. energy: -0.054 local terms energy: -77.892768 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -11.430 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: 10, replica: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -127.107859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.107859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.107859 (E_RNA) where: Base-Base interactions energy: -54.244 where: short stacking energy: -29.448 Base-Backbone interact. energy: -0.527 local terms energy: -72.337681 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: 4.031 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: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -417.389230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.389230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.389230 (E_RNA) where: Base-Base interactions energy: -293.830 where: short stacking energy: -119.828 Base-Backbone interact. energy: 0.085 local terms energy: -123.644052 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -33.077 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: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -408.907641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.907641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.907641 (E_RNA) where: Base-Base interactions energy: -275.300 where: short stacking energy: -124.926 Base-Backbone interact. energy: -0.820 local terms energy: -132.786904 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -21.430 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: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -383.704534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.704534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.704534 (E_RNA) where: Base-Base interactions energy: -262.953 where: short stacking energy: -114.198 Base-Backbone interact. energy: -0.008 local terms energy: -120.744153 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -19.209 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: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -401.201177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.201177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.201177 (E_RNA) where: Base-Base interactions energy: -279.172 where: short stacking energy: -120.366 Base-Backbone interact. energy: -1.387 local terms energy: -120.642912 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -332.775218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.775218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.775218 (E_RNA) where: Base-Base interactions energy: -221.530 where: short stacking energy: -112.394 Base-Backbone interact. energy: 0.339 local terms energy: -111.584252 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -30.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -298.966280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.966280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.966280 (E_RNA) where: Base-Base interactions energy: -204.293 where: short stacking energy: -83.831 Base-Backbone interact. energy: 0.720 local terms energy: -95.393349 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -20.297 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: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -270.476827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.476827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.476827 (E_RNA) where: Base-Base interactions energy: -171.431 where: short stacking energy: -88.963 Base-Backbone interact. energy: -0.144 local terms energy: -98.901977 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -19.936 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: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -238.103210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.103210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.103210 (E_RNA) where: Base-Base interactions energy: -141.872 where: short stacking energy: -75.614 Base-Backbone interact. energy: -1.548 local terms energy: -94.683354 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -15.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -189.890608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.890608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.890608 (E_RNA) where: Base-Base interactions energy: -94.681 where: short stacking energy: -62.252 Base-Backbone interact. energy: -0.249 local terms energy: -94.961086 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -15.174 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: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -131.507094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.507094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.507094 (E_RNA) where: Base-Base interactions energy: -48.723 where: short stacking energy: -48.823 Base-Backbone interact. energy: 0.912 local terms energy: -83.695947 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -5.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -420.868611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.868611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.868611 (E_RNA) where: Base-Base interactions energy: -285.619 where: short stacking energy: -128.587 Base-Backbone interact. energy: -0.166 local terms energy: -135.083491 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -34.852 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: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -405.344778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.344778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.344778 (E_RNA) where: Base-Base interactions energy: -284.152 where: short stacking energy: -127.629 Base-Backbone interact. energy: -0.012 local terms energy: -121.180075 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -33.809 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: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -378.616005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.616005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.616005 (E_RNA) where: Base-Base interactions energy: -257.201 where: short stacking energy: -132.836 Base-Backbone interact. energy: -0.442 local terms energy: -120.972735 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -383.017252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.017252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.017252 (E_RNA) where: Base-Base interactions energy: -265.690 where: short stacking energy: -113.749 Base-Backbone interact. energy: -0.083 local terms energy: -117.243524 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -31.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -338.717799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.717799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.717799 (E_RNA) where: Base-Base interactions energy: -229.369 where: short stacking energy: -104.620 Base-Backbone interact. energy: -0.427 local terms energy: -108.922034 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -30.353 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: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -283.869096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.869096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.869096 (E_RNA) where: Base-Base interactions energy: -182.538 where: short stacking energy: -101.975 Base-Backbone interact. energy: -0.158 local terms energy: -101.172631 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -22.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -318.428658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.428658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.428658 (E_RNA) where: Base-Base interactions energy: -201.264 where: short stacking energy: -102.353 Base-Backbone interact. energy: -0.036 local terms energy: -117.128778 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -229.129646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.129646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.129646 (E_RNA) where: Base-Base interactions energy: -142.042 where: short stacking energy: -79.272 Base-Backbone interact. energy: -0.022 local terms energy: -87.066224 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -10.430 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -19.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -207.378553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.378553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.378553 (E_RNA) where: Base-Base interactions energy: -112.084 where: short stacking energy: -60.003 Base-Backbone interact. energy: 1.016 local terms energy: -96.310736 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -14.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -124.068253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.068253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.068253 (E_RNA) where: Base-Base interactions energy: -59.625 where: short stacking energy: -58.314 Base-Backbone interact. energy: -0.176 local terms energy: -64.267484 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: 0.219 tors. eta vs tors. theta energy: -5.527 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: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -408.191932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.191932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.191932 (E_RNA) where: Base-Base interactions energy: -282.629 where: short stacking energy: -121.788 Base-Backbone interact. energy: -0.251 local terms energy: -125.311877 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -20.083 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: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -415.859509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.859509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.859509 (E_RNA) where: Base-Base interactions energy: -284.840 where: short stacking energy: -127.056 Base-Backbone interact. energy: -0.242 local terms energy: -130.777725 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -38.486 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: 486 Temperature: 1.000000 Total energy: -403.501672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.501672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.501672 (E_RNA) where: Base-Base interactions energy: -275.744 where: short stacking energy: -136.255 Base-Backbone interact. energy: -1.390 local terms energy: -126.367481 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -18.815 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: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -369.624988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.624988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.624988 (E_RNA) where: Base-Base interactions energy: -252.431 where: short stacking energy: -112.438 Base-Backbone interact. energy: 1.019 local terms energy: -118.212646 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -24.309 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: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -321.060325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.060325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.060325 (E_RNA) where: Base-Base interactions energy: -210.515 where: short stacking energy: -104.488 Base-Backbone interact. energy: 1.257 local terms energy: -111.802270 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -30.702 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: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -262.782337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.782337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.782337 (E_RNA) where: Base-Base interactions energy: -167.080 where: short stacking energy: -90.966 Base-Backbone interact. energy: -0.424 local terms energy: -95.278984 where: bonds (distance) C4'-P energy: -12.858 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -20.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -299.075699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.075699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.075699 (E_RNA) where: Base-Base interactions energy: -198.490 where: short stacking energy: -93.930 Base-Backbone interact. energy: -0.034 local terms energy: -100.551602 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -21.871 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: 8, replica: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -224.742717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.742717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.742717 (E_RNA) where: Base-Base interactions energy: -130.219 where: short stacking energy: -73.174 Base-Backbone interact. energy: 1.133 local terms energy: -95.656380 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -16.091 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: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -208.228850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.228850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.228850 (E_RNA) where: Base-Base interactions energy: -124.686 where: short stacking energy: -69.297 Base-Backbone interact. energy: -0.890 local terms energy: -82.653150 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -10.488 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: 10, replica: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -119.803557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.803557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.803557 (E_RNA) where: Base-Base interactions energy: -61.380 where: short stacking energy: -41.030 Base-Backbone interact. energy: -0.241 local terms energy: -58.182426 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -11.453 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: 4.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -416.771393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.771393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.771393 (E_RNA) where: Base-Base interactions energy: -282.437 where: short stacking energy: -119.763 Base-Backbone interact. energy: -0.002 local terms energy: -134.331903 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -407.807025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.807025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.807025 (E_RNA) where: Base-Base interactions energy: -277.847 where: short stacking energy: -133.088 Base-Backbone interact. energy: -0.014 local terms energy: -129.945290 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -400.203850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.203850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.203850 (E_RNA) where: Base-Base interactions energy: -271.009 where: short stacking energy: -120.428 Base-Backbone interact. energy: -0.052 local terms energy: -129.142883 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -20.601 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: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -384.481657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.481657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.481657 (E_RNA) where: Base-Base interactions energy: -254.471 where: short stacking energy: -126.661 Base-Backbone interact. energy: -0.667 local terms energy: -129.343304 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -40.090 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: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -335.018413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.018413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.018413 (E_RNA) where: Base-Base interactions energy: -219.081 where: short stacking energy: -93.587 Base-Backbone interact. energy: -0.272 local terms energy: -115.665271 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -26.724 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: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -287.988423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.988423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.988423 (E_RNA) where: Base-Base interactions energy: -173.391 where: short stacking energy: -95.317 Base-Backbone interact. energy: 0.755 local terms energy: -115.352051 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -18.473 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: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -262.936680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.936680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.936680 (E_RNA) where: Base-Base interactions energy: -176.174 where: short stacking energy: -84.634 Base-Backbone interact. energy: -0.379 local terms energy: -86.382793 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -17.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -213.062474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.062474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.062474 (E_RNA) where: Base-Base interactions energy: -130.289 where: short stacking energy: -56.336 Base-Backbone interact. energy: -0.709 local terms energy: -82.064653 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -8.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -227.588209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.588209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.588209 (E_RNA) where: Base-Base interactions energy: -138.263 where: short stacking energy: -74.773 Base-Backbone interact. energy: -0.148 local terms energy: -89.176453 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -13.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -126.000395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.000395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.000395 (E_RNA) where: Base-Base interactions energy: -50.005 where: short stacking energy: -41.403 Base-Backbone interact. energy: 1.645 local terms energy: -77.640483 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -1.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -409.778689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.778689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.778689 (E_RNA) where: Base-Base interactions energy: -283.015 where: short stacking energy: -134.817 Base-Backbone interact. energy: 0.800 local terms energy: -127.563640 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -411.872678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.872678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.872678 (E_RNA) where: Base-Base interactions energy: -284.353 where: short stacking energy: -132.671 Base-Backbone interact. energy: -0.041 local terms energy: -127.478388 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -21.801 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: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -394.783741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.783741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.783741 (E_RNA) where: Base-Base interactions energy: -272.878 where: short stacking energy: -125.964 Base-Backbone interact. energy: -1.073 local terms energy: -120.832698 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -384.521551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.521551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.521551 (E_RNA) where: Base-Base interactions energy: -258.752 where: short stacking energy: -114.901 Base-Backbone interact. energy: -0.292 local terms energy: -125.477073 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -338.019431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.019431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.019431 (E_RNA) where: Base-Base interactions energy: -232.982 where: short stacking energy: -117.662 Base-Backbone interact. energy: -0.705 local terms energy: -104.331898 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -32.862 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: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -286.376928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.376928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.376928 (E_RNA) where: Base-Base interactions energy: -185.382 where: short stacking energy: -78.318 Base-Backbone interact. energy: 1.061 local terms energy: -102.056258 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -16.452 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: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -262.327102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.327102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.327102 (E_RNA) where: Base-Base interactions energy: -161.251 where: short stacking energy: -82.874 Base-Backbone interact. energy: -0.087 local terms energy: -100.988178 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -23.002 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: 7 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -203.066702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.066702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.066702 (E_RNA) where: Base-Base interactions energy: -119.186 where: short stacking energy: -84.033 Base-Backbone interact. energy: -0.168 local terms energy: -83.712781 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -10.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -206.679962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.679962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.679962 (E_RNA) where: Base-Base interactions energy: -118.444 where: short stacking energy: -64.589 Base-Backbone interact. energy: -0.882 local terms energy: -87.353405 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -12.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -128.808976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.808976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.808976 (E_RNA) where: Base-Base interactions energy: -57.094 where: short stacking energy: -49.518 Base-Backbone interact. energy: -0.034 local terms energy: -71.680623 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -0.887 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: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -417.357921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.357921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.357921 (E_RNA) where: Base-Base interactions energy: -289.486 where: short stacking energy: -123.419 Base-Backbone interact. energy: -1.137 local terms energy: -126.734568 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -32.761 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: 489 Temperature: 0.950000 Total energy: -403.914240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.914240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.914240 (E_RNA) where: Base-Base interactions energy: -267.339 where: short stacking energy: -117.771 Base-Backbone interact. energy: -0.001 local terms energy: -136.574610 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -388.137483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.137483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.137483 (E_RNA) where: Base-Base interactions energy: -259.504 where: short stacking energy: -120.251 Base-Backbone interact. energy: -1.628 local terms energy: -127.005861 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -370.697202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.697202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.697202 (E_RNA) where: Base-Base interactions energy: -259.666 where: short stacking energy: -117.286 Base-Backbone interact. energy: 3.295 local terms energy: -114.326606 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -344.490776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.490776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.490776 (E_RNA) where: Base-Base interactions energy: -231.987 where: short stacking energy: -112.913 Base-Backbone interact. energy: -0.310 local terms energy: -112.194058 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -30.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -290.956754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.956754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.956754 (E_RNA) where: Base-Base interactions energy: -191.730 where: short stacking energy: -95.449 Base-Backbone interact. energy: 1.902 local terms energy: -101.129302 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -18.983 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: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -267.840186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.840186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.840186 (E_RNA) where: Base-Base interactions energy: -179.316 where: short stacking energy: -92.133 Base-Backbone interact. energy: -0.226 local terms energy: -88.298059 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -14.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -236.877805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.877805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.877805 (E_RNA) where: Base-Base interactions energy: -137.870 where: short stacking energy: -80.178 Base-Backbone interact. energy: -0.289 local terms energy: -98.718620 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -21.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -183.474201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.474201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.474201 (E_RNA) where: Base-Base interactions energy: -108.007 where: short stacking energy: -67.050 Base-Backbone interact. energy: -0.374 local terms energy: -75.093470 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -11.808 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -2.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -130.919636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.919636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.919636 (E_RNA) where: Base-Base interactions energy: -51.122 where: short stacking energy: -41.346 Base-Backbone interact. energy: -0.424 local terms energy: -79.374219 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -411.899291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.899291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.899291 (E_RNA) where: Base-Base interactions energy: -277.423 where: short stacking energy: -126.545 Base-Backbone interact. energy: 0.213 local terms energy: -134.689332 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -16.360 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: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -399.377997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.377997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.377997 (E_RNA) where: Base-Base interactions energy: -285.966 where: short stacking energy: -127.587 Base-Backbone interact. energy: -1.367 local terms energy: -112.044995 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -402.651990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.651990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.651990 (E_RNA) where: Base-Base interactions energy: -269.973 where: short stacking energy: -120.502 Base-Backbone interact. energy: -0.300 local terms energy: -132.379017 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -38.353 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: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -390.170625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.170625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.170625 (E_RNA) where: Base-Base interactions energy: -262.964 where: short stacking energy: -123.747 Base-Backbone interact. energy: -0.632 local terms energy: -126.574084 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -33.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -347.514296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.514296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.514296 (E_RNA) where: Base-Base interactions energy: -236.250 where: short stacking energy: -108.872 Base-Backbone interact. energy: -0.006 local terms energy: -111.258206 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -32.044 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: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -306.955278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.955278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.955278 (E_RNA) where: Base-Base interactions energy: -209.110 where: short stacking energy: -108.330 Base-Backbone interact. energy: 2.175 local terms energy: -100.020865 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -19.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -300.683479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.683479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.683479 (E_RNA) where: Base-Base interactions energy: -203.413 where: short stacking energy: -99.381 Base-Backbone interact. energy: -2.472 local terms energy: -94.798484 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -24.855 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: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -236.159258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.159258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.159258 (E_RNA) where: Base-Base interactions energy: -150.658 where: short stacking energy: -79.249 Base-Backbone interact. energy: -0.223 local terms energy: -85.278274 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -10.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -158.675846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.675846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.675846 (E_RNA) where: Base-Base interactions energy: -79.775 where: short stacking energy: -63.884 Base-Backbone interact. energy: -0.113 local terms energy: -78.787438 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -10.529 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: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -129.248083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.248083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.248083 (E_RNA) where: Base-Base interactions energy: -50.172 where: short stacking energy: -42.497 Base-Backbone interact. energy: -0.359 local terms energy: -78.717667 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -1.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -412.147630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.147630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.147630 (E_RNA) where: Base-Base interactions energy: -278.373 where: short stacking energy: -126.323 Base-Backbone interact. energy: -1.354 local terms energy: -132.420794 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -423.135153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.135153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.135153 (E_RNA) where: Base-Base interactions energy: -290.852 where: short stacking energy: -131.860 Base-Backbone interact. energy: -0.412 local terms energy: -131.871840 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -40.135 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: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -401.852281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.852281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.852281 (E_RNA) where: Base-Base interactions energy: -286.624 where: short stacking energy: -125.893 Base-Backbone interact. energy: -0.689 local terms energy: -114.539670 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -16.612 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: 4, replica: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -394.037290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.037290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.037290 (E_RNA) where: Base-Base interactions energy: -273.864 where: short stacking energy: -131.890 Base-Backbone interact. energy: -0.008 local terms energy: -120.165399 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -34.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -344.357441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.357441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.357441 (E_RNA) where: Base-Base interactions energy: -224.994 where: short stacking energy: -108.104 Base-Backbone interact. energy: -0.281 local terms energy: -119.082382 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -35.365 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: 6, replica: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -321.745343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.745343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.745343 (E_RNA) where: Base-Base interactions energy: -226.339 where: short stacking energy: -99.898 Base-Backbone interact. energy: -0.404 local terms energy: -95.002327 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -23.310 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: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -268.907650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.907650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.907650 (E_RNA) where: Base-Base interactions energy: -160.866 where: short stacking energy: -80.532 Base-Backbone interact. energy: -0.952 local terms energy: -107.089600 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -18.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -225.617155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.617155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.617155 (E_RNA) where: Base-Base interactions energy: -148.070 where: short stacking energy: -76.229 Base-Backbone interact. energy: -0.184 local terms energy: -77.362877 where: bonds (distance) C4'-P energy: -10.322 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -13.602 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: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -136.680943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.680943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.680943 (E_RNA) where: Base-Base interactions energy: -73.090 where: short stacking energy: -60.423 Base-Backbone interact. energy: 1.029 local terms energy: -64.619997 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -13.227 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: 1.134 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: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -134.581161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.581161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.581161 (E_RNA) where: Base-Base interactions energy: -59.947 where: short stacking energy: -45.991 Base-Backbone interact. energy: -0.169 local terms energy: -74.465344 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -7.811 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: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -418.305063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.305063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.305063 (E_RNA) where: Base-Base interactions energy: -278.924 where: short stacking energy: -137.065 Base-Backbone interact. energy: -0.003 local terms energy: -139.377337 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -21.379 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: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -401.049744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.049744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.049744 (E_RNA) where: Base-Base interactions energy: -263.795 where: short stacking energy: -124.830 Base-Backbone interact. energy: -0.598 local terms energy: -136.656206 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -35.544 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: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -397.313276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.313276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.313276 (E_RNA) where: Base-Base interactions energy: -276.740 where: short stacking energy: -129.473 Base-Backbone interact. energy: 0.856 local terms energy: -121.429638 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -33.730 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: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -395.119585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.119585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.119585 (E_RNA) where: Base-Base interactions energy: -282.114 where: short stacking energy: -121.874 Base-Backbone interact. energy: -0.535 local terms energy: -112.471114 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -30.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -361.461873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.461873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.461873 (E_RNA) where: Base-Base interactions energy: -240.631 where: short stacking energy: -112.962 Base-Backbone interact. energy: -0.328 local terms energy: -120.501994 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -32.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -288.940689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.940689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.940689 (E_RNA) where: Base-Base interactions energy: -195.171 where: short stacking energy: -92.893 Base-Backbone interact. energy: -0.430 local terms energy: -93.340253 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -19.951 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: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -304.951760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.951760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.951760 (E_RNA) where: Base-Base interactions energy: -205.007 where: short stacking energy: -95.953 Base-Backbone interact. energy: -0.553 local terms energy: -99.392567 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -23.844 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: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -234.691401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.691401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.691401 (E_RNA) where: Base-Base interactions energy: -148.429 where: short stacking energy: -72.569 Base-Backbone interact. energy: -0.263 local terms energy: -85.999853 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -14.082 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: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -132.820944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.820944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.820944 (E_RNA) where: Base-Base interactions energy: -59.506 where: short stacking energy: -38.142 Base-Backbone interact. energy: 1.314 local terms energy: -74.628805 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -9.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -135.601253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.601253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.601253 (E_RNA) where: Base-Base interactions energy: -63.875 where: short stacking energy: -53.665 Base-Backbone interact. energy: -0.189 local terms energy: -71.536857 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -1.942 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: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -415.346544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.346544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.346544 (E_RNA) where: Base-Base interactions energy: -280.290 where: short stacking energy: -133.352 Base-Backbone interact. energy: -0.126 local terms energy: -134.929939 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -394.132391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.132391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.132391 (E_RNA) where: Base-Base interactions energy: -276.516 where: short stacking energy: -128.974 Base-Backbone interact. energy: -0.783 local terms energy: -116.833346 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -30.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -385.828457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.828457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.828457 (E_RNA) where: Base-Base interactions energy: -271.514 where: short stacking energy: -102.847 Base-Backbone interact. energy: -0.748 local terms energy: -113.566885 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -19.338 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: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -387.805226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.805226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.805226 (E_RNA) where: Base-Base interactions energy: -273.982 where: short stacking energy: -121.129 Base-Backbone interact. energy: -0.282 local terms energy: -113.541168 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -365.952650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.952650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.952650 (E_RNA) where: Base-Base interactions energy: -239.394 where: short stacking energy: -113.302 Base-Backbone interact. energy: -0.020 local terms energy: -126.538159 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -17.795 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: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -315.415356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.415356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.415356 (E_RNA) where: Base-Base interactions energy: -209.346 where: short stacking energy: -95.317 Base-Backbone interact. energy: -0.242 local terms energy: -105.827947 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -11.532 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: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -295.967145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.967145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.967145 (E_RNA) where: Base-Base interactions energy: -195.243 where: short stacking energy: -100.581 Base-Backbone interact. energy: 0.701 local terms energy: -101.425942 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -17.060 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: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -246.359870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.359870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.359870 (E_RNA) where: Base-Base interactions energy: -150.533 where: short stacking energy: -72.428 Base-Backbone interact. energy: -0.094 local terms energy: -95.732530 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -12.947 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: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -130.437708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.437708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.437708 (E_RNA) where: Base-Base interactions energy: -64.679 where: short stacking energy: -38.812 Base-Backbone interact. energy: -0.224 local terms energy: -65.535114 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: 0.180 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: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -124.150491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.150491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.150491 (E_RNA) where: Base-Base interactions energy: -59.325 where: short stacking energy: -57.394 Base-Backbone interact. energy: 0.057 local terms energy: -64.882978 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -5.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -402.870481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.870481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.870481 (E_RNA) where: Base-Base interactions energy: -272.910 where: short stacking energy: -122.680 Base-Backbone interact. energy: 0.246 local terms energy: -130.206322 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -33.754 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: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -401.422511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.422511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.422511 (E_RNA) where: Base-Base interactions energy: -278.201 where: short stacking energy: -130.132 Base-Backbone interact. energy: -0.163 local terms energy: -123.058997 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -20.202 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: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -391.664023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.664023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.664023 (E_RNA) where: Base-Base interactions energy: -270.994 where: short stacking energy: -118.538 Base-Backbone interact. energy: -0.636 local terms energy: -120.034006 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -404.070584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.070584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.070584 (E_RNA) where: Base-Base interactions energy: -285.865 where: short stacking energy: -129.793 Base-Backbone interact. energy: -0.125 local terms energy: -118.080180 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -296.628600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.628600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.628600 (E_RNA) where: Base-Base interactions energy: -196.091 where: short stacking energy: -90.968 Base-Backbone interact. energy: -0.362 local terms energy: -100.174686 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -16.046 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: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -341.645280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.645280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.645280 (E_RNA) where: Base-Base interactions energy: -221.923 where: short stacking energy: -100.616 Base-Backbone interact. energy: -0.622 local terms energy: -119.100561 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -27.541 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: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -279.341073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.341073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.341073 (E_RNA) where: Base-Base interactions energy: -172.283 where: short stacking energy: -88.547 Base-Backbone interact. energy: -1.488 local terms energy: -105.570236 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -11.010 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: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -270.405547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.405547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.405547 (E_RNA) where: Base-Base interactions energy: -175.253 where: short stacking energy: -81.782 Base-Backbone interact. energy: -0.206 local terms energy: -94.946742 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -23.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -132.410394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.410394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.410394 (E_RNA) where: Base-Base interactions energy: -53.109 where: short stacking energy: -49.864 Base-Backbone interact. energy: 0.326 local terms energy: -79.627741 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -6.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -115.484456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.484456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.484456 (E_RNA) where: Base-Base interactions energy: -48.177 where: short stacking energy: -41.849 Base-Backbone interact. energy: 1.007 local terms energy: -68.314505 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -1.500 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: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -411.774851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.774851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.774851 (E_RNA) where: Base-Base interactions energy: -279.048 where: short stacking energy: -136.996 Base-Backbone interact. energy: -0.577 local terms energy: -132.149690 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -19.549 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: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -409.711928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.711928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.711928 (E_RNA) where: Base-Base interactions energy: -291.054 where: short stacking energy: -128.282 Base-Backbone interact. energy: -0.537 local terms energy: -118.120893 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -31.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -401.819363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.819363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.819363 (E_RNA) where: Base-Base interactions energy: -280.174 where: short stacking energy: -120.991 Base-Backbone interact. energy: -0.311 local terms energy: -121.333947 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -31.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -387.149204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.149204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.149204 (E_RNA) where: Base-Base interactions energy: -263.865 where: short stacking energy: -126.376 Base-Backbone interact. energy: -0.202 local terms energy: -123.082341 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -314.498403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.498403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.498403 (E_RNA) where: Base-Base interactions energy: -208.171 where: short stacking energy: -95.550 Base-Backbone interact. energy: -0.668 local terms energy: -105.660228 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -18.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -288.395085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.395085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.395085 (E_RNA) where: Base-Base interactions energy: -189.742 where: short stacking energy: -98.209 Base-Backbone interact. energy: 2.929 local terms energy: -101.581932 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -325.105533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.105533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.105533 (E_RNA) where: Base-Base interactions energy: -213.341 where: short stacking energy: -102.016 Base-Backbone interact. energy: -1.149 local terms energy: -110.614839 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -224.857059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.857059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.857059 (E_RNA) where: Base-Base interactions energy: -137.983 where: short stacking energy: -59.627 Base-Backbone interact. energy: -0.263 local terms energy: -86.611224 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -12.064 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: 495 Temperature: 1.300000 Total energy: -130.253954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.253954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.253954 (E_RNA) where: Base-Base interactions energy: -46.659 where: short stacking energy: -41.548 Base-Backbone interact. energy: 1.475 local terms energy: -85.070171 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -5.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -148.637807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.637807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.637807 (E_RNA) where: Base-Base interactions energy: -73.235 where: short stacking energy: -58.018 Base-Backbone interact. energy: -1.038 local terms energy: -74.365450 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -8.299 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -8.412 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: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -408.968702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.968702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.968702 (E_RNA) where: Base-Base interactions energy: -278.601 where: short stacking energy: -137.267 Base-Backbone interact. energy: -0.625 local terms energy: -129.743002 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -405.051931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.051931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.051931 (E_RNA) where: Base-Base interactions energy: -295.971 where: short stacking energy: -126.460 Base-Backbone interact. energy: -0.472 local terms energy: -108.608601 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -27.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -404.894084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.894084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.894084 (E_RNA) where: Base-Base interactions energy: -276.234 where: short stacking energy: -121.025 Base-Backbone interact. energy: -0.016 local terms energy: -128.643963 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -20.512 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: 4, replica: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -405.368316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.368316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.368316 (E_RNA) where: Base-Base interactions energy: -280.694 where: short stacking energy: -127.726 Base-Backbone interact. energy: -0.151 local terms energy: -124.523328 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -35.097 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: 496 Temperature: 1.100000 Total energy: -304.745510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.745510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.745510 (E_RNA) where: Base-Base interactions energy: -200.474 where: short stacking energy: -90.164 Base-Backbone interact. energy: -0.747 local terms energy: -103.524317 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -22.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -283.250638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.250638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.250638 (E_RNA) where: Base-Base interactions energy: -191.986 where: short stacking energy: -95.227 Base-Backbone interact. energy: -0.811 local terms energy: -90.454081 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -18.989 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: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -332.209611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.209611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.209611 (E_RNA) where: Base-Base interactions energy: -217.921 where: short stacking energy: -109.955 Base-Backbone interact. energy: -0.778 local terms energy: -113.510022 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -29.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -219.877805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.877805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.877805 (E_RNA) where: Base-Base interactions energy: -126.000 where: short stacking energy: -58.149 Base-Backbone interact. energy: -0.315 local terms energy: -93.563520 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -10.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -127.326393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.326393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.326393 (E_RNA) where: Base-Base interactions energy: -54.672 where: short stacking energy: -52.564 Base-Backbone interact. energy: -0.097 local terms energy: -72.557187 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -4.482 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: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -140.356545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.356545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.356545 (E_RNA) where: Base-Base interactions energy: -58.266 where: short stacking energy: -58.266 Base-Backbone interact. energy: -1.052 local terms energy: -81.038630 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -10.732 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: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -410.491354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.491354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.491354 (E_RNA) where: Base-Base interactions energy: -275.495 where: short stacking energy: -132.612 Base-Backbone interact. energy: -0.206 local terms energy: -134.790439 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -400.341045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.341045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.341045 (E_RNA) where: Base-Base interactions energy: -286.598 where: short stacking energy: -117.058 Base-Backbone interact. energy: -0.233 local terms energy: -113.510531 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -28.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -411.371371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.371371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.371371 (E_RNA) where: Base-Base interactions energy: -289.303 where: short stacking energy: -128.114 Base-Backbone interact. energy: -0.468 local terms energy: -121.600088 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -393.856793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.856793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.856793 (E_RNA) where: Base-Base interactions energy: -274.683 where: short stacking energy: -124.847 Base-Backbone interact. energy: -0.734 local terms energy: -118.440563 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -30.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -319.870848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.870848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.870848 (E_RNA) where: Base-Base interactions energy: -209.061 where: short stacking energy: -100.259 Base-Backbone interact. energy: -0.634 local terms energy: -110.176072 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -23.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -264.250317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.250317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.250317 (E_RNA) where: Base-Base interactions energy: -164.230 where: short stacking energy: -92.965 Base-Backbone interact. energy: -0.973 local terms energy: -99.047553 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -23.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -278.239633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.239633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.239633 (E_RNA) where: Base-Base interactions energy: -168.170 where: short stacking energy: -82.218 Base-Backbone interact. energy: -0.290 local terms energy: -109.780132 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -20.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -236.479021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.479021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.479021 (E_RNA) where: Base-Base interactions energy: -136.817 where: short stacking energy: -66.374 Base-Backbone interact. energy: -0.545 local terms energy: -99.116112 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -8.222 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: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -155.107538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.107538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.107538 (E_RNA) where: Base-Base interactions energy: -75.910 where: short stacking energy: -51.481 Base-Backbone interact. energy: -0.950 local terms energy: -78.247989 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -3.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -111.980152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.980152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.980152 (E_RNA) where: Base-Base interactions energy: -37.620 where: short stacking energy: -37.588 Base-Backbone interact. energy: -1.614 local terms energy: -72.745928 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: 4.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -412.235426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.235426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.235426 (E_RNA) where: Base-Base interactions energy: -294.149 where: short stacking energy: -128.345 Base-Backbone interact. energy: -0.954 local terms energy: -117.131918 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -30.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -404.597031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.597031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.597031 (E_RNA) where: Base-Base interactions energy: -274.127 where: short stacking energy: -132.765 Base-Backbone interact. energy: -0.887 local terms energy: -129.583157 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -407.624674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.624674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.624674 (E_RNA) where: Base-Base interactions energy: -277.150 where: short stacking energy: -124.999 Base-Backbone interact. energy: -0.056 local terms energy: -130.418969 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -38.959 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: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -366.918642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.918642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.918642 (E_RNA) where: Base-Base interactions energy: -262.004 where: short stacking energy: -117.499 Base-Backbone interact. energy: 0.637 local terms energy: -105.551300 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -27.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -336.792843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.792843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.792843 (E_RNA) where: Base-Base interactions energy: -217.235 where: short stacking energy: -99.164 Base-Backbone interact. energy: -2.551 local terms energy: -117.007565 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -283.512037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.512037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.512037 (E_RNA) where: Base-Base interactions energy: -178.788 where: short stacking energy: -104.013 Base-Backbone interact. energy: -0.024 local terms energy: -104.700821 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -27.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -277.023917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.023917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.023917 (E_RNA) where: Base-Base interactions energy: -174.603 where: short stacking energy: -90.681 Base-Backbone interact. energy: 0.280 local terms energy: -102.701329 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -17.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -217.791012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.791012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.791012 (E_RNA) where: Base-Base interactions energy: -145.489 where: short stacking energy: -51.592 Base-Backbone interact. energy: 0.098 local terms energy: -72.400293 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -10.304 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: 7 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -162.372947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.372947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.372947 (E_RNA) where: Base-Base interactions energy: -84.212 where: short stacking energy: -54.952 Base-Backbone interact. energy: -0.165 local terms energy: -77.995759 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -6.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -131.789989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.789989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.789989 (E_RNA) where: Base-Base interactions energy: -54.934 where: short stacking energy: -45.592 Base-Backbone interact. energy: -0.269 local terms energy: -76.586392 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -0.274 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: 3 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -413.699811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.699811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.699811 (E_RNA) where: Base-Base interactions energy: -291.162 where: short stacking energy: -129.411 Base-Backbone interact. energy: -0.910 local terms energy: -121.627338 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -405.612855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.612855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.612855 (E_RNA) where: Base-Base interactions energy: -280.201 where: short stacking energy: -120.653 Base-Backbone interact. energy: -0.002 local terms energy: -125.409660 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -36.488 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: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -403.280982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.280982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.280982 (E_RNA) where: Base-Base interactions energy: -278.454 where: short stacking energy: -134.413 Base-Backbone interact. energy: -0.211 local terms energy: -124.616225 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -36.370 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: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -394.055263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.055263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.055263 (E_RNA) where: Base-Base interactions energy: -271.658 where: short stacking energy: -123.854 Base-Backbone interact. energy: -0.009 local terms energy: -122.387977 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -32.945 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: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -316.402314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.402314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.402314 (E_RNA) where: Base-Base interactions energy: -204.670 where: short stacking energy: -103.507 Base-Backbone interact. energy: -0.059 local terms energy: -111.674080 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -26.997 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: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -298.261055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.261055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.261055 (E_RNA) where: Base-Base interactions energy: -197.152 where: short stacking energy: -101.775 Base-Backbone interact. energy: -0.103 local terms energy: -101.005948 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -23.726 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: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -269.948650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.948650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.948650 (E_RNA) where: Base-Base interactions energy: -173.044 where: short stacking energy: -97.550 Base-Backbone interact. energy: 1.683 local terms energy: -98.587195 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -25.150 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: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -245.444677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.444677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.444677 (E_RNA) where: Base-Base interactions energy: -157.143 where: short stacking energy: -87.984 Base-Backbone interact. energy: -0.091 local terms energy: -88.211299 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -20.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -127.741709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.741709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.741709 (E_RNA) where: Base-Base interactions energy: -47.647 where: short stacking energy: -47.647 Base-Backbone interact. energy: -0.373 local terms energy: -79.721765 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -5.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -118.043105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.043105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.043105 (E_RNA) where: Base-Base interactions energy: -46.946 where: short stacking energy: -46.946 Base-Backbone interact. energy: -0.409 local terms energy: -70.688041 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -0.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -415.780408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.780408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.780408 (E_RNA) where: Base-Base interactions energy: -278.600 where: short stacking energy: -130.928 Base-Backbone interact. energy: -0.305 local terms energy: -136.875265 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -410.871731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.871731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.871731 (E_RNA) where: Base-Base interactions energy: -290.750 where: short stacking energy: -125.141 Base-Backbone interact. energy: -1.114 local terms energy: -119.007496 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -29.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -388.725174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.725174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.725174 (E_RNA) where: Base-Base interactions energy: -262.413 where: short stacking energy: -125.713 Base-Backbone interact. energy: -0.453 local terms energy: -125.859914 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -37.117 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: 4, replica: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -397.606724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.606724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.606724 (E_RNA) where: Base-Base interactions energy: -271.915 where: short stacking energy: -127.208 Base-Backbone interact. energy: -0.298 local terms energy: -125.393352 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -37.804 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: 9 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -292.886183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.886183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.886183 (E_RNA) where: Base-Base interactions energy: -184.434 where: short stacking energy: -104.346 Base-Backbone interact. energy: -0.267 local terms energy: -108.184333 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -26.281 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: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -306.073718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.073718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.073718 (E_RNA) where: Base-Base interactions energy: -201.179 where: short stacking energy: -105.708 Base-Backbone interact. energy: -0.022 local terms energy: -104.872127 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -27.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -251.520800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.520800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.520800 (E_RNA) where: Base-Base interactions energy: -159.523 where: short stacking energy: -82.795 Base-Backbone interact. energy: -0.122 local terms energy: -91.875526 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -16.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -257.098807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.098807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.098807 (E_RNA) where: Base-Base interactions energy: -157.490 where: short stacking energy: -85.265 Base-Backbone interact. energy: 1.165 local terms energy: -100.773347 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -15.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -143.161966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.161966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.161966 (E_RNA) where: Base-Base interactions energy: -70.845 where: short stacking energy: -56.231 Base-Backbone interact. energy: -0.293 local terms energy: -72.024034 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -4.434 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: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -116.948922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.948922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.948922 (E_RNA) where: Base-Base interactions energy: -47.411 where: short stacking energy: -41.734 Base-Backbone interact. energy: -0.377 local terms energy: -69.160385 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -10.988 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -2.542 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: 10 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -412.330137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.330137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.330137 (E_RNA) where: Base-Base interactions energy: -283.635 where: short stacking energy: -126.833 Base-Backbone interact. energy: -0.373 local terms energy: -128.321590 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -21.296 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: 2, replica: 3 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -403.077273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.077273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.077273 (E_RNA) where: Base-Base interactions energy: -279.183 where: short stacking energy: -127.013 Base-Backbone interact. energy: -0.828 local terms energy: -123.066173 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -32.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -376.090257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.090257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.090257 (E_RNA) where: Base-Base interactions energy: -252.003 where: short stacking energy: -118.927 Base-Backbone interact. energy: -0.332 local terms energy: -123.755196 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -386.141680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.141680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.141680 (E_RNA) where: Base-Base interactions energy: -275.198 where: short stacking energy: -119.103 Base-Backbone interact. energy: -0.054 local terms energy: -110.890318 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -31.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -304.106443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.106443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.106443 (E_RNA) where: Base-Base interactions energy: -194.436 where: short stacking energy: -99.703 Base-Backbone interact. energy: 0.378 local terms energy: -110.048762 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -304.535911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.535911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.535911 (E_RNA) where: Base-Base interactions energy: -191.419 where: short stacking energy: -93.537 Base-Backbone interact. energy: -1.460 local terms energy: -111.657364 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -27.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -240.546038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.546038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.546038 (E_RNA) where: Base-Base interactions energy: -144.135 where: short stacking energy: -71.624 Base-Backbone interact. energy: -0.155 local terms energy: -96.255842 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -19.693 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: 5 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -262.419273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.419273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.419273 (E_RNA) where: Base-Base interactions energy: -168.414 where: short stacking energy: -91.170 Base-Backbone interact. energy: -0.129 local terms energy: -93.876028 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -21.391 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: 2 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -140.904084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.904084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.904084 (E_RNA) where: Base-Base interactions energy: -62.279 where: short stacking energy: -44.993 Base-Backbone interact. energy: -0.301 local terms energy: -78.324564 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -3.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -128.054134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.054134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.054134 (E_RNA) where: Base-Base interactions energy: -48.532 where: short stacking energy: -42.501 Base-Backbone interact. energy: -0.676 local terms energy: -78.845931 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -4.318 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) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 15699721 moves confirmed later: 16573924 all moves confirmed: 32273645 percent of confirmed moves: 4.034206 current total energy: -359.372143 recalc. total energy: -359.372143 replica 10 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 15780581 moves confirmed later: 16681583 all moves confirmed: 32462164 percent of confirmed moves: 4.057771 current total energy: -377.454277 recalc. total energy: -377.454277 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 24901632 moves confirmed later: 28812613 all moves confirmed: 53714245 percent of confirmed moves: 6.714281 current total energy: -353.518955 recalc. total energy: -353.518955 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 18979124 moves confirmed later: 20965502 all moves confirmed: 39944626 percent of confirmed moves: 4.993078 current total energy: -330.625367 recalc. total energy: -330.625367 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 31071631 moves confirmed later: 36877491 all moves confirmed: 67949122 percent of confirmed moves: 8.493640 current total energy: -233.551112 recalc. total energy: -233.551112 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 17736923 moves confirmed later: 19243671 all moves confirmed: 36980594 percent of confirmed moves: 4.622574 current total energy: -254.946802 recalc. total energy: -254.946802 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 28444635 moves confirmed later: 33569943 all moves confirmed: 62014578 percent of confirmed moves: 7.751822 current total energy: -210.773944 recalc. total energy: -210.773944 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 31625666 moves confirmed later: 37738134 all moves confirmed: 69363800 percent of confirmed moves: 8.670475 current total energy: -186.790642 recalc. total energy: -186.790642 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 28871917 moves confirmed later: 33894712 all moves confirmed: 62766629 percent of confirmed moves: 7.845829 current total energy: -73.479939 recalc. total energy: -73.479939 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 38256372 moves confirmed later: 46288366 all moves confirmed: 84544738 percent of confirmed moves: 10.568092 current total energy: -37.107899 recalc. total energy: -37.107899 out arg RESULTS//1/C0001-38257bb8_01 Time of doing 8000000 iterations: 4898.448 seconds