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/HIV1_C-672eb745/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV1_C-672eb745/inputs/seq.fa: 1 curr_seq: _CGCAGGACUCGGCUUGCCUUCGGGCAAGAGGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCAGGACUCGGCUUGCCUUCGGGCAAGAGGCGAGAGCG 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/HIV1_C-672eb745/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV1_C-672eb745/inputs/seq.fa: 1 curr_seq: _CGCAGGACUCGGCUUGCCUUCGGGCAAGAGGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCAGGACUCGGCUUGCCUUCGGGCAAGAGGCGAGAGCG 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/HIV1_C-672eb745/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV1_C-672eb745/inputs/seq.fa: 1 curr_seq: _CGCAGGACUCGGCUUGCCUUCGGGCAAGAGGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCAGGACUCGGCUUGCCUUCGGGCAAGAGGCGAGAGCG 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/HIV1_C-672eb745/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV1_C-672eb745/inputs/seq.fa: 1 curr_seq: _CGCAGGACUCGGCUUGCCUUCGGGCAAGAGGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCAGGACUCGGCUUGCCUUCGGGCAAGAGGCGAGAGCG 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/HIV1_C-672eb745/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV1_C-672eb745/inputs/seq.fa: 1 curr_seq: _CGCAGGACUCGGCUUGCCUUCGGGCAAGAGGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCAGGACUCGGCUUGCCUUCGGGCAAGAGGCGAGAGCG 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/HIV1_C-672eb745/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV1_C-672eb745/inputs/seq.fa: 1 curr_seq: _CGCAGGACUCGGCUUGCCUUCGGGCAAGAGGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCAGGACUCGGCUUGCCUUCGGGCAAGAGGCGAGAGCG 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/HIV1_C-672eb745/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV1_C-672eb745/inputs/seq.fa: 1 curr_seq: _CGCAGGACUCGGCUUGCCUUCGGGCAAGAGGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCAGGACUCGGCUUGCCUUCGGGCAAGAGGCGAGAGCG 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/HIV1_C-672eb745/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV1_C-672eb745/inputs/seq.fa: 1 curr_seq: _CGCAGGACUCGGCUUGCCUUCGGGCAAGAGGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCAGGACUCGGCUUGCCUUCGGGCAAGAGGCGAGAGCG 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/HIV1_C-672eb745/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV1_C-672eb745/inputs/seq.fa: 1 curr_seq: _CGCAGGACUCGGCUUGCCUUCGGGCAAGAGGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCAGGACUCGGCUUGCCUUCGGGCAAGAGGCGAGAGCG 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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/HIV1_C-672eb745/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/HIV1_C-672eb745/inputs/seq.fa: 1 curr_seq: _CGCAGGACUCGGCUUGCCUUCGGGCAAGAGGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCAGGACUCGGCUUGCCUUCGGGCAAGAGGCGAGAGCG 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 39 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: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 39.000000 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: -159.305076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.305076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.305076 (E_RNA) where: Base-Base interactions energy: -7.150 where: short stacking energy: -7.150 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -159.305076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.305076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.305076 (E_RNA) where: Base-Base interactions energy: -7.150 where: short stacking energy: -7.150 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -159.305076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.305076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.305076 (E_RNA) where: Base-Base interactions energy: -7.150 where: short stacking energy: -7.150 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -159.305076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.305076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.305076 (E_RNA) where: Base-Base interactions energy: -7.150 where: short stacking energy: -7.150 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -159.305076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.305076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.305076 (E_RNA) where: Base-Base interactions energy: -7.150 where: short stacking energy: -7.150 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -159.305076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.305076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.305076 (E_RNA) where: Base-Base interactions energy: -7.150 where: short stacking energy: -7.150 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -159.305076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.305076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.305076 (E_RNA) where: Base-Base interactions energy: -7.150 where: short stacking energy: -7.150 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -159.305076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.305076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.305076 (E_RNA) where: Base-Base interactions energy: -7.150 where: short stacking energy: -7.150 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -159.305076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.305076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.305076 (E_RNA) where: Base-Base interactions energy: -7.150 where: short stacking energy: -7.150 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -159.305076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.305076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.305076 (E_RNA) where: Base-Base interactions energy: -7.150 where: short stacking energy: -7.150 Base-Backbone interact. energy: -0.000 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -17.088 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -239.173450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.173450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.173450 (E_RNA) where: Base-Base interactions energy: -120.090 where: short stacking energy: -107.290 Base-Backbone interact. energy: -0.066 local terms energy: -119.017990 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -21.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -236.798435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.798435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.798435 (E_RNA) where: Base-Base interactions energy: -110.870 where: short stacking energy: -100.906 Base-Backbone interact. energy: -0.076 local terms energy: -125.852028 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -24.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -193.552606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.552606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.552606 (E_RNA) where: Base-Base interactions energy: -77.809 where: short stacking energy: -73.725 Base-Backbone interact. energy: -0.508 local terms energy: -115.235544 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -20.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -187.699474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.699474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.699474 (E_RNA) where: Base-Base interactions energy: -80.326 where: short stacking energy: -79.352 Base-Backbone interact. energy: -0.163 local terms energy: -107.210310 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -16.383 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -237.769302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.769302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.769302 (E_RNA) where: Base-Base interactions energy: -137.435 where: short stacking energy: -86.115 Base-Backbone interact. energy: -1.454 local terms energy: -98.880007 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -15.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -168.168614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.168614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.168614 (E_RNA) where: Base-Base interactions energy: -75.974 where: short stacking energy: -60.751 Base-Backbone interact. energy: -0.204 local terms energy: -91.991475 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -7.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -217.221981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.221981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.221981 (E_RNA) where: Base-Base interactions energy: -121.346 where: short stacking energy: -67.323 Base-Backbone interact. energy: -1.053 local terms energy: -94.822759 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -13.339 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: 2 Temperature: 1.250000 Total energy: -158.172431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.172431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.172431 (E_RNA) where: Base-Base interactions energy: -7.150 where: short stacking energy: -7.150 Base-Backbone interact. energy: -0.000 local terms energy: -151.022881 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -16.738 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -158.209673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.209673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.209673 (E_RNA) where: Base-Base interactions energy: -7.150 where: short stacking energy: -7.150 Base-Backbone interact. energy: -0.000 local terms energy: -151.060123 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -16.738 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -204.412246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.412246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.412246 (E_RNA) where: Base-Base interactions energy: -119.046 where: short stacking energy: -51.906 Base-Backbone interact. energy: -0.614 local terms energy: -84.752246 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -9.890 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -285.480209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.480209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.480209 (E_RNA) where: Base-Base interactions energy: -170.990 where: short stacking energy: -96.310 Base-Backbone interact. energy: -0.713 local terms energy: -113.777156 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -24.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -241.101464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.101464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.101464 (E_RNA) where: Base-Base interactions energy: -130.468 where: short stacking energy: -100.559 Base-Backbone interact. energy: -0.134 local terms energy: -110.499803 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -22.236 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: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -237.768477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.768477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.768477 (E_RNA) where: Base-Base interactions energy: -120.848 where: short stacking energy: -120.848 Base-Backbone interact. energy: -0.103 local terms energy: -116.817583 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -13.788 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: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -304.689828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.689828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.689828 (E_RNA) where: Base-Base interactions energy: -180.574 where: short stacking energy: -88.033 Base-Backbone interact. energy: -0.725 local terms energy: -123.390538 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -27.622 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: 3 Temperature: 1.100000 Total energy: -206.502750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.502750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.502750 (E_RNA) where: Base-Base interactions energy: -88.880 where: short stacking energy: -83.257 Base-Backbone interact. energy: -0.139 local terms energy: -117.483678 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -22.214 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: 3 Temperature: 1.150000 Total energy: -282.913853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.913853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.913853 (E_RNA) where: Base-Base interactions energy: -183.458 where: short stacking energy: -86.901 Base-Backbone interact. energy: -0.987 local terms energy: -98.469221 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -17.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -200.880593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.880593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.880593 (E_RNA) where: Base-Base interactions energy: -107.868 where: short stacking energy: -53.427 Base-Backbone interact. energy: -0.505 local terms energy: -92.507003 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -15.832 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: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -148.603184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.603184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.603184 (E_RNA) where: Base-Base interactions energy: -71.371 where: short stacking energy: -51.032 Base-Backbone interact. energy: -0.508 local terms energy: -76.724506 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -1.435 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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -146.822367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.822367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.822367 (E_RNA) where: Base-Base interactions energy: -58.018 where: short stacking energy: -38.317 Base-Backbone interact. energy: 0.060 local terms energy: -88.865305 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -6.801 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -193.498947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.498947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.498947 (E_RNA) where: Base-Base interactions energy: -120.108 where: short stacking energy: -65.498 Base-Backbone interact. energy: -0.451 local terms energy: -72.939785 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -1.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -324.240994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.240994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.240994 (E_RNA) where: Base-Base interactions energy: -206.320 where: short stacking energy: -98.863 Base-Backbone interact. energy: -3.227 local terms energy: -114.693903 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -22.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -247.259742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.259742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.259742 (E_RNA) where: Base-Base interactions energy: -130.457 where: short stacking energy: -85.471 Base-Backbone interact. energy: -0.395 local terms energy: -116.407234 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -16.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -335.758265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.758265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.758265 (E_RNA) where: Base-Base interactions energy: -213.261 where: short stacking energy: -110.434 Base-Backbone interact. energy: 0.612 local terms energy: -123.109234 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -27.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -225.580916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.580916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.580916 (E_RNA) where: Base-Base interactions energy: -117.625 where: short stacking energy: -110.349 Base-Backbone interact. energy: -0.043 local terms energy: -107.913294 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -26.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -285.380748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.380748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.380748 (E_RNA) where: Base-Base interactions energy: -179.709 where: short stacking energy: -82.587 Base-Backbone interact. energy: 0.309 local terms energy: -105.980674 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -22.264 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: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -203.021332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.021332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.021332 (E_RNA) where: Base-Base interactions energy: -107.015 where: short stacking energy: -61.889 Base-Backbone interact. energy: -0.972 local terms energy: -95.033642 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -12.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -265.422264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.422264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.422264 (E_RNA) where: Base-Base interactions energy: -156.435 where: short stacking energy: -71.839 Base-Backbone interact. energy: -1.097 local terms energy: -107.889401 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -20.787 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: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -165.397653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.397653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.397653 (E_RNA) where: Base-Base interactions energy: -69.002 where: short stacking energy: -64.876 Base-Backbone interact. energy: -0.310 local terms energy: -96.085859 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -11.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -177.069099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.069099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.069099 (E_RNA) where: Base-Base interactions energy: -89.942 where: short stacking energy: -60.491 Base-Backbone interact. energy: -1.168 local terms energy: -85.959248 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -1.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -233.989743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.989743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.989743 (E_RNA) where: Base-Base interactions energy: -141.469 where: short stacking energy: -60.360 Base-Backbone interact. energy: -0.451 local terms energy: -92.069573 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -14.421 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: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -339.015625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.015625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.015625 (E_RNA) where: Base-Base interactions energy: -214.663 where: short stacking energy: -126.582 Base-Backbone interact. energy: -0.198 local terms energy: -124.154435 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -26.979 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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -324.247154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.247154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.247154 (E_RNA) where: Base-Base interactions energy: -211.759 where: short stacking energy: -115.787 Base-Backbone interact. energy: -1.046 local terms energy: -111.442460 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -22.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -286.556090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.556090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.556090 (E_RNA) where: Base-Base interactions energy: -164.902 where: short stacking energy: -99.142 Base-Backbone interact. energy: -0.238 local terms energy: -121.416250 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -25.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -337.756677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.756677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.756677 (E_RNA) where: Base-Base interactions energy: -241.940 where: short stacking energy: -105.491 Base-Backbone interact. energy: -0.093 local terms energy: -95.723588 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -17.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -210.563196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.563196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.563196 (E_RNA) where: Base-Base interactions energy: -114.212 where: short stacking energy: -67.355 Base-Backbone interact. energy: 0.486 local terms energy: -96.837697 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -4.001 tors. eta vs tors. theta energy: -13.523 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: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -307.162523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.162523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.162523 (E_RNA) where: Base-Base interactions energy: -196.098 where: short stacking energy: -87.821 Base-Backbone interact. energy: -0.061 local terms energy: -111.003864 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -21.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -181.682367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.682367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.682367 (E_RNA) where: Base-Base interactions energy: -88.189 where: short stacking energy: -61.597 Base-Backbone interact. energy: -0.460 local terms energy: -93.033427 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -12.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -175.514439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.514439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.514439 (E_RNA) where: Base-Base interactions energy: -81.804 where: short stacking energy: -50.593 Base-Backbone interact. energy: -0.204 local terms energy: -93.506523 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -4.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -143.300437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.300437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.300437 (E_RNA) where: Base-Base interactions energy: -57.225 where: short stacking energy: -57.964 Base-Backbone interact. energy: -0.411 local terms energy: -85.664085 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -6.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -247.339951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.339951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.339951 (E_RNA) where: Base-Base interactions energy: -167.651 where: short stacking energy: -81.059 Base-Backbone interact. energy: -0.261 local terms energy: -79.427743 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -10.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -354.696044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.696044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.696044 (E_RNA) where: Base-Base interactions energy: -222.896 where: short stacking energy: -131.467 Base-Backbone interact. energy: -0.373 local terms energy: -131.427751 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -21.121 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: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -349.037378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.037378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.037378 (E_RNA) where: Base-Base interactions energy: -225.867 where: short stacking energy: -113.122 Base-Backbone interact. energy: -2.092 local terms energy: -121.077877 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -24.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -353.745466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.745466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.745466 (E_RNA) where: Base-Base interactions energy: -232.592 where: short stacking energy: -107.149 Base-Backbone interact. energy: -2.504 local terms energy: -118.649568 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -20.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -300.012944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.012944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.012944 (E_RNA) where: Base-Base interactions energy: -190.326 where: short stacking energy: -84.402 Base-Backbone interact. energy: -1.391 local terms energy: -108.295842 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -16.578 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: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -317.990761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.990761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.990761 (E_RNA) where: Base-Base interactions energy: -212.707 where: short stacking energy: -101.869 Base-Backbone interact. energy: -2.010 local terms energy: -103.273569 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -18.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -207.966384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.966384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.966384 (E_RNA) where: Base-Base interactions energy: -99.126 where: short stacking energy: -62.344 Base-Backbone interact. energy: -1.488 local terms energy: -107.352512 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -13.334 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: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -162.673708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.673708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.673708 (E_RNA) where: Base-Base interactions energy: -66.679 where: short stacking energy: -51.396 Base-Backbone interact. energy: -0.580 local terms energy: -95.414253 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -6.794 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: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -160.751419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.751419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.751419 (E_RNA) where: Base-Base interactions energy: -77.989 where: short stacking energy: -62.723 Base-Backbone interact. energy: 1.967 local terms energy: -84.728961 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -10.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -260.933308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.933308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.933308 (E_RNA) where: Base-Base interactions energy: -173.503 where: short stacking energy: -79.680 Base-Backbone interact. energy: -0.726 local terms energy: -86.704428 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -11.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -143.538627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.538627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.538627 (E_RNA) where: Base-Base interactions energy: -62.414 where: short stacking energy: -37.728 Base-Backbone interact. energy: 0.176 local terms energy: -81.300543 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -11.456 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -5.889 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: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -346.960562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.960562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.960562 (E_RNA) where: Base-Base interactions energy: -211.052 where: short stacking energy: -105.205 Base-Backbone interact. energy: 0.676 local terms energy: -136.584253 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -30.532 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: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -400.871538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.871538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.871538 (E_RNA) where: Base-Base interactions energy: -274.835 where: short stacking energy: -109.515 Base-Backbone interact. energy: -0.346 local terms energy: -125.690294 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -29.205 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: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -339.377581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.377581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.377581 (E_RNA) where: Base-Base interactions energy: -208.707 where: short stacking energy: -111.789 Base-Backbone interact. energy: -1.061 local terms energy: -129.609992 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -29.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -332.611728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.611728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.611728 (E_RNA) where: Base-Base interactions energy: -209.552 where: short stacking energy: -101.699 Base-Backbone interact. energy: -0.145 local terms energy: -122.915456 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -22.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -284.535916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.535916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.535916 (E_RNA) where: Base-Base interactions energy: -182.619 where: short stacking energy: -73.757 Base-Backbone interact. energy: -0.493 local terms energy: -101.424786 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -12.684 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: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -232.105343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.105343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.105343 (E_RNA) where: Base-Base interactions energy: -125.098 where: short stacking energy: -66.673 Base-Backbone interact. energy: -0.862 local terms energy: -106.146069 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -13.411 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: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -155.233923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.233923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.233923 (E_RNA) where: Base-Base interactions energy: -61.298 where: short stacking energy: -58.706 Base-Backbone interact. energy: -0.435 local terms energy: -93.500875 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -6.326 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: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -256.931640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.931640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.931640 (E_RNA) where: Base-Base interactions energy: -161.056 where: short stacking energy: -79.037 Base-Backbone interact. energy: -1.264 local terms energy: -94.612020 where: bonds (distance) C4'-P energy: -11.347 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -16.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -157.037449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.037449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.037449 (E_RNA) where: Base-Base interactions energy: -72.006 where: short stacking energy: -54.123 Base-Backbone interact. energy: 0.673 local terms energy: -85.704321 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -5.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -124.824882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.824882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.824882 (E_RNA) where: Base-Base interactions energy: -55.558 where: short stacking energy: -30.449 Base-Backbone interact. energy: 0.188 local terms energy: -69.455603 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: 2.924 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: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -415.000925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.000925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.000925 (E_RNA) where: Base-Base interactions energy: -284.795 where: short stacking energy: -115.367 Base-Backbone interact. energy: -1.364 local terms energy: -128.842305 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -26.513 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: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -362.509547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.509547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.509547 (E_RNA) where: Base-Base interactions energy: -223.651 where: short stacking energy: -110.405 Base-Backbone interact. energy: 0.180 local terms energy: -139.038331 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -18.840 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: 8 Temperature: 1.000000 Total energy: -340.540995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.540995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.540995 (E_RNA) where: Base-Base interactions energy: -212.694 where: short stacking energy: -99.780 Base-Backbone interact. energy: -0.403 local terms energy: -127.443489 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -24.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -352.514218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.514218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.514218 (E_RNA) where: Base-Base interactions energy: -236.678 where: short stacking energy: -106.669 Base-Backbone interact. energy: -0.277 local terms energy: -115.559442 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -24.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -310.350874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.350874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.350874 (E_RNA) where: Base-Base interactions energy: -196.010 where: short stacking energy: -95.575 Base-Backbone interact. energy: -0.094 local terms energy: -114.246279 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -262.517779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.517779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.517779 (E_RNA) where: Base-Base interactions energy: -152.303 where: short stacking energy: -82.836 Base-Backbone interact. energy: -1.437 local terms energy: -108.777845 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -16.846 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: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -284.378673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.378673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.378673 (E_RNA) where: Base-Base interactions energy: -184.338 where: short stacking energy: -81.250 Base-Backbone interact. energy: -0.928 local terms energy: -99.112422 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -15.611 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: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -142.870911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.870911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.870911 (E_RNA) where: Base-Base interactions energy: -53.352 where: short stacking energy: -39.061 Base-Backbone interact. energy: -1.325 local terms energy: -88.193894 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: 0.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -159.049689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.049689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.049689 (E_RNA) where: Base-Base interactions energy: -68.727 where: short stacking energy: -62.423 Base-Backbone interact. energy: -0.826 local terms energy: -89.496388 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -15.717 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: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -138.388587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.388587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.388587 (E_RNA) where: Base-Base interactions energy: -70.855 where: short stacking energy: -43.861 Base-Backbone interact. energy: -0.397 local terms energy: -67.136767 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -3.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -394.219802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.219802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.219802 (E_RNA) where: Base-Base interactions energy: -267.953 where: short stacking energy: -104.648 Base-Backbone interact. energy: -1.051 local terms energy: -125.215703 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -24.441 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: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -334.289387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.289387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.289387 (E_RNA) where: Base-Base interactions energy: -215.703 where: short stacking energy: -120.742 Base-Backbone interact. energy: -0.251 local terms energy: -118.335706 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -25.516 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: 9 Temperature: 1.000000 Total energy: -361.767231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.767231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.767231 (E_RNA) where: Base-Base interactions energy: -248.840 where: short stacking energy: -116.176 Base-Backbone interact. energy: -0.416 local terms energy: -112.511196 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -22.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -325.433905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.433905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.433905 (E_RNA) where: Base-Base interactions energy: -204.442 where: short stacking energy: -102.848 Base-Backbone interact. energy: -0.180 local terms energy: -120.812230 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -384.173912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.173912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.173912 (E_RNA) where: Base-Base interactions energy: -258.841 where: short stacking energy: -123.814 Base-Backbone interact. energy: -0.104 local terms energy: -125.229172 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -302.327983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.327983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.327983 (E_RNA) where: Base-Base interactions energy: -199.584 where: short stacking energy: -92.143 Base-Backbone interact. energy: -0.045 local terms energy: -102.698633 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -20.911 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: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -221.413461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.413461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.413461 (E_RNA) where: Base-Base interactions energy: -125.275 where: short stacking energy: -66.392 Base-Backbone interact. energy: -0.297 local terms energy: -95.841706 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -16.455 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: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -165.117788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.117788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.117788 (E_RNA) where: Base-Base interactions energy: -81.359 where: short stacking energy: -57.281 Base-Backbone interact. energy: -0.398 local terms energy: -83.360473 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -7.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -136.002556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.002556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.002556 (E_RNA) where: Base-Base interactions energy: -57.719 where: short stacking energy: -45.060 Base-Backbone interact. energy: 1.582 local terms energy: -79.865769 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: 2.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -155.478707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.478707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.478707 (E_RNA) where: Base-Base interactions energy: -82.828 where: short stacking energy: -51.441 Base-Backbone interact. energy: 2.897 local terms energy: -75.547700 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -11.219 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: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -416.129139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.129139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.129139 (E_RNA) where: Base-Base interactions energy: -279.430 where: short stacking energy: -126.603 Base-Backbone interact. energy: -0.574 local terms energy: -136.124667 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -32.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -341.085537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.085537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.085537 (E_RNA) where: Base-Base interactions energy: -216.801 where: short stacking energy: -117.415 Base-Backbone interact. energy: -0.046 local terms energy: -124.238552 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -366.595474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.595474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.595474 (E_RNA) where: Base-Base interactions energy: -245.701 where: short stacking energy: -107.516 Base-Backbone interact. energy: -0.362 local terms energy: -120.532905 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -308.914035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.914035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.914035 (E_RNA) where: Base-Base interactions energy: -194.684 where: short stacking energy: -87.943 Base-Backbone interact. energy: -1.342 local terms energy: -112.888329 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -18.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -366.909590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.909590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.909590 (E_RNA) where: Base-Base interactions energy: -249.501 where: short stacking energy: -115.918 Base-Backbone interact. energy: -0.283 local terms energy: -117.125790 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -28.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -321.306262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.306262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.306262 (E_RNA) where: Base-Base interactions energy: -211.785 where: short stacking energy: -88.631 Base-Backbone interact. energy: -0.390 local terms energy: -109.131899 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -17.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -228.581868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.581868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.581868 (E_RNA) where: Base-Base interactions energy: -144.687 where: short stacking energy: -69.626 Base-Backbone interact. energy: -0.336 local terms energy: -83.559300 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -5.611 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: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -162.021293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.021293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.021293 (E_RNA) where: Base-Base interactions energy: -74.583 where: short stacking energy: -51.662 Base-Backbone interact. energy: -0.921 local terms energy: -86.517197 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -3.420 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: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -134.093785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.093785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.093785 (E_RNA) where: Base-Base interactions energy: -54.586 where: short stacking energy: -35.904 Base-Backbone interact. energy: -0.762 local terms energy: -78.745529 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: 2.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -149.639076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.639076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.639076 (E_RNA) where: Base-Base interactions energy: -73.904 where: short stacking energy: -51.460 Base-Backbone interact. energy: -1.118 local terms energy: -74.617384 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -0.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -444.679557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.679557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.679557 (E_RNA) where: Base-Base interactions energy: -311.714 where: short stacking energy: -140.771 Base-Backbone interact. energy: -0.323 local terms energy: -132.642319 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -378.331116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.331116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.331116 (E_RNA) where: Base-Base interactions energy: -245.147 where: short stacking energy: -114.402 Base-Backbone interact. energy: -0.749 local terms energy: -132.435054 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -27.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -364.822993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.822993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.822993 (E_RNA) where: Base-Base interactions energy: -251.781 where: short stacking energy: -111.700 Base-Backbone interact. energy: 0.049 local terms energy: -113.091123 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -410.257680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.257680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.257680 (E_RNA) where: Base-Base interactions energy: -293.247 where: short stacking energy: -120.487 Base-Backbone interact. energy: -0.006 local terms energy: -117.004622 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -30.341 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: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -306.084879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.084879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.084879 (E_RNA) where: Base-Base interactions energy: -184.185 where: short stacking energy: -97.959 Base-Backbone interact. energy: 1.835 local terms energy: -123.734523 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -30.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -303.070977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.070977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.070977 (E_RNA) where: Base-Base interactions energy: -185.990 where: short stacking energy: -97.761 Base-Backbone interact. energy: -0.386 local terms energy: -116.695640 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -18.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -276.217119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.217119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.217119 (E_RNA) where: Base-Base interactions energy: -170.176 where: short stacking energy: -92.124 Base-Backbone interact. energy: -0.572 local terms energy: -105.469072 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -21.407 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: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -147.095999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.095999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.095999 (E_RNA) where: Base-Base interactions energy: -60.333 where: short stacking energy: -53.488 Base-Backbone interact. energy: -0.480 local terms energy: -86.283573 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -7.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -138.036088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.036088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.036088 (E_RNA) where: Base-Base interactions energy: -58.240 where: short stacking energy: -54.542 Base-Backbone interact. energy: -0.121 local terms energy: -79.674465 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -5.393 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: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -132.535996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.535996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.535996 (E_RNA) where: Base-Base interactions energy: -42.366 where: short stacking energy: -40.981 Base-Backbone interact. energy: -0.717 local terms energy: -89.453161 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: 1.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -457.196340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.196340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.196340 (E_RNA) where: Base-Base interactions energy: -322.057 where: short stacking energy: -139.825 Base-Backbone interact. energy: 0.764 local terms energy: -135.903291 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -385.954064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.954064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.954064 (E_RNA) where: Base-Base interactions energy: -263.855 where: short stacking energy: -129.779 Base-Backbone interact. energy: 0.310 local terms energy: -122.409095 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -31.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -398.346349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.346349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.346349 (E_RNA) where: Base-Base interactions energy: -269.840 where: short stacking energy: -121.530 Base-Backbone interact. energy: -0.125 local terms energy: -128.381234 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -20.637 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: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -345.600859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.600859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.600859 (E_RNA) where: Base-Base interactions energy: -230.804 where: short stacking energy: -113.497 Base-Backbone interact. energy: -0.313 local terms energy: -114.483737 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -27.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -323.433847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.433847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.433847 (E_RNA) where: Base-Base interactions energy: -209.883 where: short stacking energy: -99.814 Base-Backbone interact. energy: -0.298 local terms energy: -113.253060 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -27.367 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: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -290.169614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.169614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.169614 (E_RNA) where: Base-Base interactions energy: -178.747 where: short stacking energy: -92.828 Base-Backbone interact. energy: 4.518 local terms energy: -115.940624 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -20.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -288.943495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.943495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.943495 (E_RNA) where: Base-Base interactions energy: -190.367 where: short stacking energy: -91.913 Base-Backbone interact. energy: -0.446 local terms energy: -98.129894 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -18.081 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: 12 Temperature: 1.250000 Total energy: -159.738939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.738939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.738939 (E_RNA) where: Base-Base interactions energy: -69.171 where: short stacking energy: -58.382 Base-Backbone interact. energy: -0.234 local terms energy: -90.333556 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -7.712 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: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -144.969578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.969578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.969578 (E_RNA) where: Base-Base interactions energy: -62.930 where: short stacking energy: -54.877 Base-Backbone interact. energy: -0.292 local terms energy: -81.747671 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -9.684 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: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -148.176575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.176575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.176575 (E_RNA) where: Base-Base interactions energy: -71.453 where: short stacking energy: -41.530 Base-Backbone interact. energy: 0.319 local terms energy: -77.042162 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -0.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -460.412948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.412948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.412948 (E_RNA) where: Base-Base interactions energy: -325.052 where: short stacking energy: -126.815 Base-Backbone interact. energy: 0.626 local terms energy: -135.986486 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -410.903484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.903484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.903484 (E_RNA) where: Base-Base interactions energy: -282.411 where: short stacking energy: -123.669 Base-Backbone interact. energy: -0.135 local terms energy: -128.356539 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -32.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -369.735010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.735010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.735010 (E_RNA) where: Base-Base interactions energy: -248.488 where: short stacking energy: -114.724 Base-Backbone interact. energy: -0.639 local terms energy: -120.607674 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -321.269739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.269739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.269739 (E_RNA) where: Base-Base interactions energy: -209.983 where: short stacking energy: -104.918 Base-Backbone interact. energy: -0.529 local terms energy: -110.758032 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -22.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -312.441810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.441810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.441810 (E_RNA) where: Base-Base interactions energy: -197.254 where: short stacking energy: -95.279 Base-Backbone interact. energy: -0.045 local terms energy: -115.143113 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -21.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -337.837400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.837400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.837400 (E_RNA) where: Base-Base interactions energy: -227.637 where: short stacking energy: -97.246 Base-Backbone interact. energy: -0.211 local terms energy: -109.988711 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -20.273 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: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -270.362650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.362650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.362650 (E_RNA) where: Base-Base interactions energy: -172.360 where: short stacking energy: -88.625 Base-Backbone interact. energy: -0.092 local terms energy: -97.911293 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -7.407 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -153.825095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.825095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.825095 (E_RNA) where: Base-Base interactions energy: -65.972 where: short stacking energy: -65.972 Base-Backbone interact. energy: -0.177 local terms energy: -87.676764 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -5.922 tors. eta vs tors. theta energy: -13.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -134.147949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.147949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.147949 (E_RNA) where: Base-Base interactions energy: -59.083 where: short stacking energy: -54.233 Base-Backbone interact. energy: 0.864 local terms energy: -75.928909 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -3.995 tors. eta vs tors. theta energy: -1.717 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: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -126.226702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.226702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.226702 (E_RNA) where: Base-Base interactions energy: -48.233 where: short stacking energy: -36.701 Base-Backbone interact. energy: -0.414 local terms energy: -77.579500 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -2.744 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: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -458.655771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.655771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.655771 (E_RNA) where: Base-Base interactions energy: -325.985 where: short stacking energy: -135.999 Base-Backbone interact. energy: -1.055 local terms energy: -131.615698 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -17.112 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: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -435.817808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.817808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.817808 (E_RNA) where: Base-Base interactions energy: -315.284 where: short stacking energy: -127.898 Base-Backbone interact. energy: -0.212 local terms energy: -120.321862 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -12.109 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: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -357.126740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.126740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.126740 (E_RNA) where: Base-Base interactions energy: -249.310 where: short stacking energy: -109.424 Base-Backbone interact. energy: 0.998 local terms energy: -108.814718 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -24.646 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: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -319.199518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.199518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.199518 (E_RNA) where: Base-Base interactions energy: -213.574 where: short stacking energy: -108.087 Base-Backbone interact. energy: -0.023 local terms energy: -105.603001 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -18.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -364.217130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.217130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.217130 (E_RNA) where: Base-Base interactions energy: -258.601 where: short stacking energy: -105.999 Base-Backbone interact. energy: -0.990 local terms energy: -104.626201 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -15.423 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: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -308.734225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.734225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.734225 (E_RNA) where: Base-Base interactions energy: -196.866 where: short stacking energy: -90.953 Base-Backbone interact. energy: 0.385 local terms energy: -112.253964 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -16.729 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: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -260.596361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.596361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.596361 (E_RNA) where: Base-Base interactions energy: -154.155 where: short stacking energy: -80.933 Base-Backbone interact. energy: -0.262 local terms energy: -106.180036 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -12.605 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: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -146.657754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.657754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.657754 (E_RNA) where: Base-Base interactions energy: -55.449 where: short stacking energy: -55.449 Base-Backbone interact. energy: -0.055 local terms energy: -91.154022 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -9.231 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: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -144.137215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.137215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.137215 (E_RNA) where: Base-Base interactions energy: -68.378 where: short stacking energy: -47.814 Base-Backbone interact. energy: 1.306 local terms energy: -77.066020 where: bonds (distance) C4'-P energy: -11.521 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -2.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -130.029529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.029529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.029529 (E_RNA) where: Base-Base interactions energy: -54.734 where: short stacking energy: -33.698 Base-Backbone interact. energy: -0.338 local terms energy: -74.957003 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: 3.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -457.849034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.849034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.849034 (E_RNA) where: Base-Base interactions energy: -317.159 where: short stacking energy: -148.354 Base-Backbone interact. energy: 0.113 local terms energy: -140.803225 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -21.159 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: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -448.860829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.860829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.860829 (E_RNA) where: Base-Base interactions energy: -314.759 where: short stacking energy: -125.819 Base-Backbone interact. energy: -1.206 local terms energy: -132.896349 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -32.016 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: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -353.794106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.794106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.794106 (E_RNA) where: Base-Base interactions energy: -235.386 where: short stacking energy: -105.390 Base-Backbone interact. energy: -0.845 local terms energy: -117.563621 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -23.151 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: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -391.619318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.619318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.619318 (E_RNA) where: Base-Base interactions energy: -272.600 where: short stacking energy: -108.033 Base-Backbone interact. energy: -0.622 local terms energy: -118.398046 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -25.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -343.220627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.220627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.220627 (E_RNA) where: Base-Base interactions energy: -233.895 where: short stacking energy: -112.395 Base-Backbone interact. energy: -0.708 local terms energy: -108.617554 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -31.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -289.144662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.144662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.144662 (E_RNA) where: Base-Base interactions energy: -178.588 where: short stacking energy: -81.102 Base-Backbone interact. energy: -0.278 local terms energy: -110.278013 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -19.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -278.961335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.961335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.961335 (E_RNA) where: Base-Base interactions energy: -162.875 where: short stacking energy: -92.476 Base-Backbone interact. energy: -0.072 local terms energy: -116.014023 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -25.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -185.884694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.884694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.884694 (E_RNA) where: Base-Base interactions energy: -86.961 where: short stacking energy: -63.990 Base-Backbone interact. energy: -0.056 local terms energy: -98.867409 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -12.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -203.584079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.584079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.584079 (E_RNA) where: Base-Base interactions energy: -108.080 where: short stacking energy: -61.487 Base-Backbone interact. energy: -0.135 local terms energy: -95.369231 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -1.208 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: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -134.826057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.826057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.826057 (E_RNA) where: Base-Base interactions energy: -67.958 where: short stacking energy: -43.302 Base-Backbone interact. energy: -0.325 local terms energy: -66.542162 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: 0.320 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: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -464.384640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.384640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.384640 (E_RNA) where: Base-Base interactions energy: -328.499 where: short stacking energy: -130.534 Base-Backbone interact. energy: -0.275 local terms energy: -135.610628 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -457.646458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.646458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.646458 (E_RNA) where: Base-Base interactions energy: -313.376 where: short stacking energy: -138.207 Base-Backbone interact. energy: -0.143 local terms energy: -144.127452 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -398.896086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.896086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.896086 (E_RNA) where: Base-Base interactions energy: -270.609 where: short stacking energy: -115.915 Base-Backbone interact. energy: -1.591 local terms energy: -126.696219 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -21.028 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: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -341.923696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.923696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.923696 (E_RNA) where: Base-Base interactions energy: -230.608 where: short stacking energy: -97.441 Base-Backbone interact. energy: -2.447 local terms energy: -108.868326 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -21.402 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: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -356.513676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.513676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.513676 (E_RNA) where: Base-Base interactions energy: -249.114 where: short stacking energy: -102.414 Base-Backbone interact. energy: -0.774 local terms energy: -106.625757 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -22.318 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: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -302.832012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.832012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.832012 (E_RNA) where: Base-Base interactions energy: -187.468 where: short stacking energy: -96.669 Base-Backbone interact. energy: -1.033 local terms energy: -114.330605 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -19.664 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: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -250.199494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.199494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.199494 (E_RNA) where: Base-Base interactions energy: -154.199 where: short stacking energy: -84.499 Base-Backbone interact. energy: 1.187 local terms energy: -97.187129 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -12.421 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -21.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -151.919113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.919113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.919113 (E_RNA) where: Base-Base interactions energy: -58.596 where: short stacking energy: -51.023 Base-Backbone interact. energy: -0.665 local terms energy: -92.658083 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -15.996 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: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -217.648722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.648722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.648722 (E_RNA) where: Base-Base interactions energy: -116.186 where: short stacking energy: -60.361 Base-Backbone interact. energy: -0.226 local terms energy: -101.236766 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -9.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -154.845329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.845329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.845329 (E_RNA) where: Base-Base interactions energy: -85.588 where: short stacking energy: -47.140 Base-Backbone interact. energy: -1.151 local terms energy: -68.106529 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: 2.291 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: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -465.035561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.035561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.035561 (E_RNA) where: Base-Base interactions energy: -330.907 where: short stacking energy: -143.814 Base-Backbone interact. energy: -0.224 local terms energy: -133.904048 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -36.794 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: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -467.277111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.277111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.277111 (E_RNA) where: Base-Base interactions energy: -323.239 where: short stacking energy: -142.313 Base-Backbone interact. energy: 0.325 local terms energy: -144.363066 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -43.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -403.832581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.832581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.832581 (E_RNA) where: Base-Base interactions energy: -265.992 where: short stacking energy: -116.102 Base-Backbone interact. energy: -1.174 local terms energy: -136.666668 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -382.356269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.356269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.356269 (E_RNA) where: Base-Base interactions energy: -262.370 where: short stacking energy: -114.000 Base-Backbone interact. energy: -0.901 local terms energy: -119.085235 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -24.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -338.785347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.785347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.785347 (E_RNA) where: Base-Base interactions energy: -234.781 where: short stacking energy: -94.336 Base-Backbone interact. energy: -0.459 local terms energy: -103.545045 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -20.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -303.223740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.223740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.223740 (E_RNA) where: Base-Base interactions energy: -184.440 where: short stacking energy: -99.070 Base-Backbone interact. energy: -0.026 local terms energy: -118.757786 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -24.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -297.232000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.232000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.232000 (E_RNA) where: Base-Base interactions energy: -186.705 where: short stacking energy: -95.256 Base-Backbone interact. energy: -0.503 local terms energy: -110.023493 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -20.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -219.500407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.500407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.500407 (E_RNA) where: Base-Base interactions energy: -133.829 where: short stacking energy: -63.732 Base-Backbone interact. energy: -0.362 local terms energy: -85.309218 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -7.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -187.483622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.483622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.483622 (E_RNA) where: Base-Base interactions energy: -99.603 where: short stacking energy: -63.726 Base-Backbone interact. energy: -0.849 local terms energy: -87.031621 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -6.463 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: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -134.887075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.887075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.887075 (E_RNA) where: Base-Base interactions energy: -46.670 where: short stacking energy: -44.045 Base-Backbone interact. energy: -0.293 local terms energy: -87.923152 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -6.225 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: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -467.689096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.689096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.689096 (E_RNA) where: Base-Base interactions energy: -325.845 where: short stacking energy: -136.025 Base-Backbone interact. energy: -0.450 local terms energy: -141.394240 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -441.627582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.627582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.627582 (E_RNA) where: Base-Base interactions energy: -312.774 where: short stacking energy: -134.090 Base-Backbone interact. energy: -0.531 local terms energy: -128.322358 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -30.872 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: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -402.197517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.197517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.197517 (E_RNA) where: Base-Base interactions energy: -276.809 where: short stacking energy: -116.896 Base-Backbone interact. energy: -0.237 local terms energy: -125.151039 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -28.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -398.699505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.699505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.699505 (E_RNA) where: Base-Base interactions energy: -282.287 where: short stacking energy: -121.310 Base-Backbone interact. energy: -0.304 local terms energy: -116.108059 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: -31.952 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: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -286.123871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.123871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.123871 (E_RNA) where: Base-Base interactions energy: -166.463 where: short stacking energy: -80.487 Base-Backbone interact. energy: 1.675 local terms energy: -121.335384 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -22.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -341.915385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.915385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.915385 (E_RNA) where: Base-Base interactions energy: -229.859 where: short stacking energy: -110.474 Base-Backbone interact. energy: -0.735 local terms energy: -111.321696 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -22.511 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: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -253.606071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.606071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.606071 (E_RNA) where: Base-Base interactions energy: -139.724 where: short stacking energy: -79.284 Base-Backbone interact. energy: -0.119 local terms energy: -113.763311 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -20.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -263.712037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.712037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.712037 (E_RNA) where: Base-Base interactions energy: -153.975 where: short stacking energy: -74.357 Base-Backbone interact. energy: -0.133 local terms energy: -109.603328 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -16.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -200.910372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.910372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.910372 (E_RNA) where: Base-Base interactions energy: -103.371 where: short stacking energy: -66.123 Base-Backbone interact. energy: -0.888 local terms energy: -96.651838 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -11.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -143.932092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.932092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.932092 (E_RNA) where: Base-Base interactions energy: -56.178 where: short stacking energy: -51.931 Base-Backbone interact. energy: -0.364 local terms energy: -87.390441 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -3.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -463.439756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.439756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.439756 (E_RNA) where: Base-Base interactions energy: -318.892 where: short stacking energy: -139.554 Base-Backbone interact. energy: -0.086 local terms energy: -144.461744 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -16.406 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: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -463.314843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.314843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.314843 (E_RNA) where: Base-Base interactions energy: -318.639 where: short stacking energy: -140.660 Base-Backbone interact. energy: -0.251 local terms energy: -144.425008 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -41.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -396.958603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.958603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.958603 (E_RNA) where: Base-Base interactions energy: -271.058 where: short stacking energy: -117.990 Base-Backbone interact. energy: -0.138 local terms energy: -125.762302 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -30.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -397.435248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.435248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.435248 (E_RNA) where: Base-Base interactions energy: -264.273 where: short stacking energy: -112.830 Base-Backbone interact. energy: -1.412 local terms energy: -131.750965 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -30.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -287.926311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.926311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.926311 (E_RNA) where: Base-Base interactions energy: -190.099 where: short stacking energy: -94.186 Base-Backbone interact. energy: -0.162 local terms energy: -97.665122 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -17.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -309.369095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.369095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.369095 (E_RNA) where: Base-Base interactions energy: -197.368 where: short stacking energy: -106.540 Base-Backbone interact. energy: -0.091 local terms energy: -111.909619 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -23.808 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: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -267.636209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.636209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.636209 (E_RNA) where: Base-Base interactions energy: -159.942 where: short stacking energy: -92.204 Base-Backbone interact. energy: -0.072 local terms energy: -107.622295 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -266.607266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.607266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.607266 (E_RNA) where: Base-Base interactions energy: -165.817 where: short stacking energy: -77.213 Base-Backbone interact. energy: -1.475 local terms energy: -99.315117 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -24.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -141.695138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.695138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.695138 (E_RNA) where: Base-Base interactions energy: -58.923 where: short stacking energy: -52.629 Base-Backbone interact. energy: -0.320 local terms energy: -82.452528 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -5.769 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: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -127.200217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.200217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.200217 (E_RNA) where: Base-Base interactions energy: -48.454 where: short stacking energy: -34.371 Base-Backbone interact. energy: -0.257 local terms energy: -78.489471 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: 1.325 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: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -451.972669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.972669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.972669 (E_RNA) where: Base-Base interactions energy: -316.057 where: short stacking energy: -136.224 Base-Backbone interact. energy: 1.032 local terms energy: -136.948419 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -462.159918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.159918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.159918 (E_RNA) where: Base-Base interactions energy: -327.639 where: short stacking energy: -142.766 Base-Backbone interact. energy: -0.016 local terms energy: -134.505343 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -409.943946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.943946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.943946 (E_RNA) where: Base-Base interactions energy: -271.799 where: short stacking energy: -120.824 Base-Backbone interact. energy: -0.449 local terms energy: -137.695596 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -19.649 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: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -387.212741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.212741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.212741 (E_RNA) where: Base-Base interactions energy: -265.965 where: short stacking energy: -118.207 Base-Backbone interact. energy: -0.183 local terms energy: -121.063997 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -21.686 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: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -334.288734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.288734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.288734 (E_RNA) where: Base-Base interactions energy: -206.548 where: short stacking energy: -111.906 Base-Backbone interact. energy: -0.654 local terms energy: -127.087029 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -29.049 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: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -327.016714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.016714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.016714 (E_RNA) where: Base-Base interactions energy: -204.919 where: short stacking energy: -101.704 Base-Backbone interact. energy: -0.328 local terms energy: -121.770082 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -26.039 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: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -260.054815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.054815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.054815 (E_RNA) where: Base-Base interactions energy: -155.464 where: short stacking energy: -78.922 Base-Backbone interact. energy: -0.120 local terms energy: -104.470982 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -22.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -253.990903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.990903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.990903 (E_RNA) where: Base-Base interactions energy: -146.411 where: short stacking energy: -83.542 Base-Backbone interact. energy: -0.108 local terms energy: -107.471917 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -17.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -211.509149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.509149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.509149 (E_RNA) where: Base-Base interactions energy: -119.139 where: short stacking energy: -60.962 Base-Backbone interact. energy: -0.208 local terms energy: -92.162086 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -8.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -166.361842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.361842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.361842 (E_RNA) where: Base-Base interactions energy: -88.050 where: short stacking energy: -45.702 Base-Backbone interact. energy: -0.180 local terms energy: -78.132291 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -12.076 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -14.291 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: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -456.182498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.182498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.182498 (E_RNA) where: Base-Base interactions energy: -320.976 where: short stacking energy: -143.159 Base-Backbone interact. energy: -0.758 local terms energy: -134.448534 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -39.725 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: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -460.275838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.275838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.275838 (E_RNA) where: Base-Base interactions energy: -327.660 where: short stacking energy: -140.145 Base-Backbone interact. energy: -0.050 local terms energy: -132.565952 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -419.946635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.946635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.946635 (E_RNA) where: Base-Base interactions energy: -279.653 where: short stacking energy: -124.020 Base-Backbone interact. energy: -0.385 local terms energy: -139.908536 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -382.076558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.076558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.076558 (E_RNA) where: Base-Base interactions energy: -251.535 where: short stacking energy: -107.522 Base-Backbone interact. energy: -0.252 local terms energy: -130.288746 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -25.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -332.574773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.574773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.574773 (E_RNA) where: Base-Base interactions energy: -219.466 where: short stacking energy: -102.327 Base-Backbone interact. energy: -0.626 local terms energy: -112.483429 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -17.347 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: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -356.024272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.024272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.024272 (E_RNA) where: Base-Base interactions energy: -227.616 where: short stacking energy: -118.842 Base-Backbone interact. energy: -0.021 local terms energy: -128.386717 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -32.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -254.168038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.168038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.168038 (E_RNA) where: Base-Base interactions energy: -152.200 where: short stacking energy: -74.189 Base-Backbone interact. energy: -0.104 local terms energy: -101.864484 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -7.656 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: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -231.455436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.455436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.455436 (E_RNA) where: Base-Base interactions energy: -131.465 where: short stacking energy: -66.898 Base-Backbone interact. energy: 0.532 local terms energy: -100.522106 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -15.569 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: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -238.907531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.907531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.907531 (E_RNA) where: Base-Base interactions energy: -141.810 where: short stacking energy: -76.557 Base-Backbone interact. energy: -0.129 local terms energy: -96.968023 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -10.741 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: 21 Temperature: 1.350000 Total energy: -234.598972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.598972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.598972 (E_RNA) where: Base-Base interactions energy: -143.302 where: short stacking energy: -64.593 Base-Backbone interact. energy: -0.144 local terms energy: -91.153360 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -12.855 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: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -468.266431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.266431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.266431 (E_RNA) where: Base-Base interactions energy: -332.578 where: short stacking energy: -133.650 Base-Backbone interact. energy: -0.098 local terms energy: -135.590797 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -460.566303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.566303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.566303 (E_RNA) where: Base-Base interactions energy: -322.382 where: short stacking energy: -137.554 Base-Backbone interact. energy: -0.304 local terms energy: -137.880511 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -415.694175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.694175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.694175 (E_RNA) where: Base-Base interactions energy: -271.597 where: short stacking energy: -117.240 Base-Backbone interact. energy: -1.653 local terms energy: -142.443264 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -19.356 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: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -396.255291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.255291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.255291 (E_RNA) where: Base-Base interactions energy: -273.568 where: short stacking energy: -111.483 Base-Backbone interact. energy: -1.221 local terms energy: -121.466776 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -28.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -335.098087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.098087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.098087 (E_RNA) where: Base-Base interactions energy: -212.318 where: short stacking energy: -92.043 Base-Backbone interact. energy: -1.110 local terms energy: -121.669862 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -317.263532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.263532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.263532 (E_RNA) where: Base-Base interactions energy: -193.893 where: short stacking energy: -93.603 Base-Backbone interact. energy: -0.281 local terms energy: -123.089124 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -22.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -258.850250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.850250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.850250 (E_RNA) where: Base-Base interactions energy: -165.354 where: short stacking energy: -89.563 Base-Backbone interact. energy: -0.110 local terms energy: -93.386694 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -19.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -274.419328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.419328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.419328 (E_RNA) where: Base-Base interactions energy: -175.832 where: short stacking energy: -82.206 Base-Backbone interact. energy: -0.179 local terms energy: -98.408607 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -16.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -236.218242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.218242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.218242 (E_RNA) where: Base-Base interactions energy: -144.312 where: short stacking energy: -73.462 Base-Backbone interact. energy: -0.522 local terms energy: -91.384326 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -6.276 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: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -194.211170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.211170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.211170 (E_RNA) where: Base-Base interactions energy: -117.031 where: short stacking energy: -56.795 Base-Backbone interact. energy: 1.441 local terms energy: -78.620453 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -4.425 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: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -451.345812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.345812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.345812 (E_RNA) where: Base-Base interactions energy: -315.799 where: short stacking energy: -125.983 Base-Backbone interact. energy: -0.196 local terms energy: -135.350845 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -19.511 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: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -445.764331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.764331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.764331 (E_RNA) where: Base-Base interactions energy: -302.058 where: short stacking energy: -137.930 Base-Backbone interact. energy: -0.796 local terms energy: -142.910626 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -420.457864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.457864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.457864 (E_RNA) where: Base-Base interactions energy: -285.303 where: short stacking energy: -120.097 Base-Backbone interact. energy: -0.710 local terms energy: -134.445350 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -32.381 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: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -390.239544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.239544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.239544 (E_RNA) where: Base-Base interactions energy: -265.682 where: short stacking energy: -107.412 Base-Backbone interact. energy: -0.718 local terms energy: -123.839815 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -13.808 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: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -350.824328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.824328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.824328 (E_RNA) where: Base-Base interactions energy: -237.011 where: short stacking energy: -95.524 Base-Backbone interact. energy: -0.765 local terms energy: -113.048520 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -23.091 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: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -331.977387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.977387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.977387 (E_RNA) where: Base-Base interactions energy: -208.635 where: short stacking energy: -102.812 Base-Backbone interact. energy: 3.005 local terms energy: -126.346825 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -28.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -270.851965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.851965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.851965 (E_RNA) where: Base-Base interactions energy: -158.329 where: short stacking energy: -84.889 Base-Backbone interact. energy: -0.057 local terms energy: -112.465622 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -272.060785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.060785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.060785 (E_RNA) where: Base-Base interactions energy: -154.792 where: short stacking energy: -78.836 Base-Backbone interact. energy: -0.063 local terms energy: -117.205289 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -19.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -231.625871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.625871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.625871 (E_RNA) where: Base-Base interactions energy: -155.734 where: short stacking energy: -74.158 Base-Backbone interact. energy: 2.863 local terms energy: -78.754787 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -8.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -206.620280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.620280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.620280 (E_RNA) where: Base-Base interactions energy: -116.912 where: short stacking energy: -57.816 Base-Backbone interact. energy: -0.508 local terms energy: -89.200445 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -10.635 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: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -462.180873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.180873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.180873 (E_RNA) where: Base-Base interactions energy: -323.889 where: short stacking energy: -147.174 Base-Backbone interact. energy: -0.112 local terms energy: -138.179238 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -445.575248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.575248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.575248 (E_RNA) where: Base-Base interactions energy: -314.574 where: short stacking energy: -125.179 Base-Backbone interact. energy: 0.830 local terms energy: -131.830954 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -420.656146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.656146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.656146 (E_RNA) where: Base-Base interactions energy: -285.389 where: short stacking energy: -126.745 Base-Backbone interact. energy: -0.634 local terms energy: -134.632403 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -400.049991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.049991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.049991 (E_RNA) where: Base-Base interactions energy: -274.947 where: short stacking energy: -111.688 Base-Backbone interact. energy: -0.236 local terms energy: -124.867258 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -27.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -362.558683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.558683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.558683 (E_RNA) where: Base-Base interactions energy: -256.952 where: short stacking energy: -105.984 Base-Backbone interact. energy: 0.881 local terms energy: -106.487660 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -25.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -330.353758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.353758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.353758 (E_RNA) where: Base-Base interactions energy: -213.340 where: short stacking energy: -94.866 Base-Backbone interact. energy: -0.517 local terms energy: -116.497081 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -21.905 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: 24 Temperature: 1.200000 Total energy: -276.717723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.717723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.717723 (E_RNA) where: Base-Base interactions energy: -167.399 where: short stacking energy: -71.370 Base-Backbone interact. energy: -0.229 local terms energy: -109.090029 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -17.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -263.095618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.095618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.095618 (E_RNA) where: Base-Base interactions energy: -154.178 where: short stacking energy: -73.692 Base-Backbone interact. energy: 0.020 local terms energy: -108.938072 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -17.637 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: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -216.718912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.718912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.718912 (E_RNA) where: Base-Base interactions energy: -123.641 where: short stacking energy: -66.262 Base-Backbone interact. energy: -0.128 local terms energy: -92.950695 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -13.050 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: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -198.649743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.649743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.649743 (E_RNA) where: Base-Base interactions energy: -113.855 where: short stacking energy: -49.520 Base-Backbone interact. energy: 0.473 local terms energy: -85.268036 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -469.179730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.179730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.179730 (E_RNA) where: Base-Base interactions energy: -314.311 where: short stacking energy: -134.786 Base-Backbone interact. energy: -0.002 local terms energy: -154.866853 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -429.493761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.493761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.493761 (E_RNA) where: Base-Base interactions energy: -287.599 where: short stacking energy: -134.657 Base-Backbone interact. energy: -0.358 local terms energy: -141.535999 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -22.929 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: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -448.140686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.140686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.140686 (E_RNA) where: Base-Base interactions energy: -317.889 where: short stacking energy: -127.738 Base-Backbone interact. energy: -0.086 local terms energy: -130.165496 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -32.946 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: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -410.356276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.356276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.356276 (E_RNA) where: Base-Base interactions energy: -288.670 where: short stacking energy: -127.788 Base-Backbone interact. energy: -0.386 local terms energy: -121.299310 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -35.785 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: 25 Temperature: 1.100000 Total energy: -363.072886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.072886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.072886 (E_RNA) where: Base-Base interactions energy: -236.959 where: short stacking energy: -102.472 Base-Backbone interact. energy: -1.591 local terms energy: -124.523673 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -24.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -319.831473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.831473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.831473 (E_RNA) where: Base-Base interactions energy: -199.620 where: short stacking energy: -97.449 Base-Backbone interact. energy: -0.334 local terms energy: -119.877452 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -25.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -296.596847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.596847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.596847 (E_RNA) where: Base-Base interactions energy: -183.917 where: short stacking energy: -88.204 Base-Backbone interact. energy: -1.362 local terms energy: -111.318158 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -24.408 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: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -171.828152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.828152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.828152 (E_RNA) where: Base-Base interactions energy: -89.461 where: short stacking energy: -45.837 Base-Backbone interact. energy: -0.437 local terms energy: -81.930765 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: 0.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -249.476221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.476221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.476221 (E_RNA) where: Base-Base interactions energy: -156.234 where: short stacking energy: -75.294 Base-Backbone interact. energy: -0.678 local terms energy: -92.564989 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -11.795 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: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -207.251450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.251450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.251450 (E_RNA) where: Base-Base interactions energy: -121.962 where: short stacking energy: -70.003 Base-Backbone interact. energy: 1.362 local terms energy: -86.651674 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -10.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -458.773989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.773989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.773989 (E_RNA) where: Base-Base interactions energy: -309.562 where: short stacking energy: -138.716 Base-Backbone interact. energy: -0.003 local terms energy: -149.209477 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -43.081 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: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -436.927436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.927436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.927436 (E_RNA) where: Base-Base interactions energy: -298.941 where: short stacking energy: -125.371 Base-Backbone interact. energy: -0.769 local terms energy: -137.217032 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -469.307096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.307096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.307096 (E_RNA) where: Base-Base interactions energy: -327.346 where: short stacking energy: -133.004 Base-Backbone interact. energy: -0.539 local terms energy: -141.422050 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -406.703440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.703440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.703440 (E_RNA) where: Base-Base interactions energy: -277.751 where: short stacking energy: -123.296 Base-Backbone interact. energy: -0.333 local terms energy: -128.619275 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -373.587901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.587901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.587901 (E_RNA) where: Base-Base interactions energy: -252.186 where: short stacking energy: -109.189 Base-Backbone interact. energy: -1.845 local terms energy: -119.557502 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -29.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -325.427765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.427765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.427765 (E_RNA) where: Base-Base interactions energy: -203.474 where: short stacking energy: -96.758 Base-Backbone interact. energy: -0.334 local terms energy: -121.620341 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -26.057 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: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -282.085086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.085086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.085086 (E_RNA) where: Base-Base interactions energy: -178.553 where: short stacking energy: -93.214 Base-Backbone interact. energy: -0.241 local terms energy: -103.291741 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -149.973828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.973828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.973828 (E_RNA) where: Base-Base interactions energy: -62.429 where: short stacking energy: -53.970 Base-Backbone interact. energy: -0.314 local terms energy: -87.230327 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -3.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -237.424136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.424136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.424136 (E_RNA) where: Base-Base interactions energy: -154.696 where: short stacking energy: -81.831 Base-Backbone interact. energy: -1.004 local terms energy: -81.723785 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -5.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -189.867901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.867901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.867901 (E_RNA) where: Base-Base interactions energy: -102.079 where: short stacking energy: -58.562 Base-Backbone interact. energy: -0.335 local terms energy: -87.454434 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -6.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -457.858748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.858748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.858748 (E_RNA) where: Base-Base interactions energy: -314.675 where: short stacking energy: -134.290 Base-Backbone interact. energy: -0.010 local terms energy: -143.173652 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -466.681504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.681504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.681504 (E_RNA) where: Base-Base interactions energy: -328.102 where: short stacking energy: -131.801 Base-Backbone interact. energy: -1.386 local terms energy: -137.193357 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -34.809 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: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -412.499213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.499213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.499213 (E_RNA) where: Base-Base interactions energy: -279.092 where: short stacking energy: -120.778 Base-Backbone interact. energy: -0.676 local terms energy: -132.731156 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -18.011 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: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -422.971504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.971504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.971504 (E_RNA) where: Base-Base interactions energy: -290.812 where: short stacking energy: -134.719 Base-Backbone interact. energy: -0.836 local terms energy: -131.323283 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -34.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -380.459739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.459739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.459739 (E_RNA) where: Base-Base interactions energy: -267.794 where: short stacking energy: -111.632 Base-Backbone interact. energy: -2.059 local terms energy: -110.607270 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -29.079 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: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -350.019836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.019836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.019836 (E_RNA) where: Base-Base interactions energy: -228.588 where: short stacking energy: -98.440 Base-Backbone interact. energy: -0.703 local terms energy: -120.728154 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -28.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -293.024556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.024556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.024556 (E_RNA) where: Base-Base interactions energy: -180.200 where: short stacking energy: -94.612 Base-Backbone interact. energy: -0.258 local terms energy: -112.565653 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -25.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -260.144632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.144632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.144632 (E_RNA) where: Base-Base interactions energy: -163.967 where: short stacking energy: -85.185 Base-Backbone interact. energy: 0.631 local terms energy: -96.807826 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -12.118 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: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -192.843197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.843197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.843197 (E_RNA) where: Base-Base interactions energy: -115.629 where: short stacking energy: -43.876 Base-Backbone interact. energy: -1.216 local terms energy: -75.998427 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -0.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -192.300939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.300939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.300939 (E_RNA) where: Base-Base interactions energy: -101.436 where: short stacking energy: -62.109 Base-Backbone interact. energy: -1.224 local terms energy: -89.640230 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -7.469 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: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -472.999416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.999416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.999416 (E_RNA) where: Base-Base interactions energy: -333.892 where: short stacking energy: -137.671 Base-Backbone interact. energy: -1.104 local terms energy: -138.003668 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -450.789716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.789716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.789716 (E_RNA) where: Base-Base interactions energy: -309.347 where: short stacking energy: -137.264 Base-Backbone interact. energy: -0.157 local terms energy: -141.285182 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -39.821 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: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -432.541931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.541931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.541931 (E_RNA) where: Base-Base interactions energy: -295.170 where: short stacking energy: -131.361 Base-Backbone interact. energy: -0.909 local terms energy: -136.462560 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -411.193326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.193326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.193326 (E_RNA) where: Base-Base interactions energy: -286.072 where: short stacking energy: -128.417 Base-Backbone interact. energy: -0.216 local terms energy: -124.905525 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -33.278 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: 28 Temperature: 1.100000 Total energy: -363.280598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.280598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.280598 (E_RNA) where: Base-Base interactions energy: -248.419 where: short stacking energy: -110.365 Base-Backbone interact. energy: -0.790 local terms energy: -114.071503 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -34.171 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: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -352.282734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.282734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.282734 (E_RNA) where: Base-Base interactions energy: -227.921 where: short stacking energy: -98.319 Base-Backbone interact. energy: -0.397 local terms energy: -123.965221 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -33.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -294.812619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.812619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.812619 (E_RNA) where: Base-Base interactions energy: -180.186 where: short stacking energy: -102.933 Base-Backbone interact. energy: -0.405 local terms energy: -114.222122 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -29.404 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: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -261.508597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.508597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.508597 (E_RNA) where: Base-Base interactions energy: -157.197 where: short stacking energy: -76.920 Base-Backbone interact. energy: -0.184 local terms energy: -104.127889 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -16.766 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: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -269.456580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.456580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.456580 (E_RNA) where: Base-Base interactions energy: -175.697 where: short stacking energy: -78.559 Base-Backbone interact. energy: 0.080 local terms energy: -93.839443 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -16.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -165.001367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.001367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.001367 (E_RNA) where: Base-Base interactions energy: -104.266 where: short stacking energy: -58.943 Base-Backbone interact. energy: 0.017 local terms energy: -60.752627 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -8.699 flat angles P-C4'-P energy: -6.941 tors. eta vs tors. theta energy: -2.380 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: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -467.486274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.486274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.486274 (E_RNA) where: Base-Base interactions energy: -320.079 where: short stacking energy: -137.959 Base-Backbone interact. energy: -0.594 local terms energy: -146.813433 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -449.400621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.400621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.400621 (E_RNA) where: Base-Base interactions energy: -303.685 where: short stacking energy: -131.558 Base-Backbone interact. energy: -0.974 local terms energy: -144.741635 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -440.755952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.755952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.755952 (E_RNA) where: Base-Base interactions energy: -302.400 where: short stacking energy: -139.744 Base-Backbone interact. energy: -0.097 local terms energy: -138.258954 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -42.031 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: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -418.728248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.728248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.728248 (E_RNA) where: Base-Base interactions energy: -288.984 where: short stacking energy: -127.538 Base-Backbone interact. energy: -0.190 local terms energy: -129.553538 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -21.190 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: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -363.533134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.533134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.533134 (E_RNA) where: Base-Base interactions energy: -238.951 where: short stacking energy: -121.819 Base-Backbone interact. energy: -0.110 local terms energy: -124.471621 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -15.823 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: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -363.199929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.199929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.199929 (E_RNA) where: Base-Base interactions energy: -230.254 where: short stacking energy: -106.099 Base-Backbone interact. energy: -0.530 local terms energy: -132.415487 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -30.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -303.287541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.287541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.287541 (E_RNA) where: Base-Base interactions energy: -190.558 where: short stacking energy: -82.821 Base-Backbone interact. energy: -0.800 local terms energy: -111.929616 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -20.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -291.533860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.533860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.533860 (E_RNA) where: Base-Base interactions energy: -186.590 where: short stacking energy: -82.787 Base-Backbone interact. energy: -0.061 local terms energy: -104.883132 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -27.352 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: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -246.940994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.940994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.940994 (E_RNA) where: Base-Base interactions energy: -150.755 where: short stacking energy: -75.234 Base-Backbone interact. energy: 0.969 local terms energy: -97.154190 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -9.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -155.825235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.825235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.825235 (E_RNA) where: Base-Base interactions energy: -73.949 where: short stacking energy: -53.439 Base-Backbone interact. energy: -0.717 local terms energy: -81.159217 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -5.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -476.569112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.569112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.569112 (E_RNA) where: Base-Base interactions energy: -337.831 where: short stacking energy: -146.245 Base-Backbone interact. energy: -0.011 local terms energy: -138.727072 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -449.103464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.103464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.103464 (E_RNA) where: Base-Base interactions energy: -311.356 where: short stacking energy: -136.183 Base-Backbone interact. energy: -1.408 local terms energy: -136.340405 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -440.917266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.917266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.917266 (E_RNA) where: Base-Base interactions energy: -307.484 where: short stacking energy: -141.198 Base-Backbone interact. energy: -0.022 local terms energy: -133.411045 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -42.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -416.809476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.809476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.809476 (E_RNA) where: Base-Base interactions energy: -283.622 where: short stacking energy: -125.776 Base-Backbone interact. energy: -0.899 local terms energy: -132.288727 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -357.232372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.232372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.232372 (E_RNA) where: Base-Base interactions energy: -237.145 where: short stacking energy: -107.197 Base-Backbone interact. energy: -0.674 local terms energy: -119.414131 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -27.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -377.367288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.367288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.367288 (E_RNA) where: Base-Base interactions energy: -246.747 where: short stacking energy: -117.925 Base-Backbone interact. energy: -0.643 local terms energy: -129.977574 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -331.011213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.011213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.011213 (E_RNA) where: Base-Base interactions energy: -219.034 where: short stacking energy: -99.856 Base-Backbone interact. energy: -0.149 local terms energy: -111.828235 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -28.367 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: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -312.447177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.447177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.447177 (E_RNA) where: Base-Base interactions energy: -204.693 where: short stacking energy: -82.288 Base-Backbone interact. energy: 0.394 local terms energy: -108.148376 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -14.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -253.410056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.410056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.410056 (E_RNA) where: Base-Base interactions energy: -161.807 where: short stacking energy: -80.994 Base-Backbone interact. energy: -0.864 local terms energy: -90.739612 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -8.147 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -19.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -135.735174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.735174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.735174 (E_RNA) where: Base-Base interactions energy: -48.633 where: short stacking energy: -46.255 Base-Backbone interact. energy: -0.990 local terms energy: -86.112150 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -3.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -471.278654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.278654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.278654 (E_RNA) where: Base-Base interactions energy: -333.214 where: short stacking energy: -144.791 Base-Backbone interact. energy: -0.001 local terms energy: -138.063236 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -37.955 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: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -451.432418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.432418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.432418 (E_RNA) where: Base-Base interactions energy: -307.190 where: short stacking energy: -142.895 Base-Backbone interact. energy: -0.104 local terms energy: -144.138695 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -431.683569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.683569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.683569 (E_RNA) where: Base-Base interactions energy: -296.071 where: short stacking energy: -137.703 Base-Backbone interact. energy: -0.515 local terms energy: -135.097533 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -405.557094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.557094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.557094 (E_RNA) where: Base-Base interactions energy: -282.532 where: short stacking energy: -113.167 Base-Backbone interact. energy: -0.425 local terms energy: -122.599672 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -374.226386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.226386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.226386 (E_RNA) where: Base-Base interactions energy: -243.595 where: short stacking energy: -120.247 Base-Backbone interact. energy: -0.121 local terms energy: -130.510680 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -360.484333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.484333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.484333 (E_RNA) where: Base-Base interactions energy: -247.291 where: short stacking energy: -97.389 Base-Backbone interact. energy: -0.932 local terms energy: -112.261321 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -293.864208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.864208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.864208 (E_RNA) where: Base-Base interactions energy: -182.564 where: short stacking energy: -82.604 Base-Backbone interact. energy: -1.702 local terms energy: -109.597623 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -22.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -319.470771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.470771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.470771 (E_RNA) where: Base-Base interactions energy: -208.872 where: short stacking energy: -93.884 Base-Backbone interact. energy: 0.322 local terms energy: -110.920934 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -23.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -262.434056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.434056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.434056 (E_RNA) where: Base-Base interactions energy: -168.511 where: short stacking energy: -77.552 Base-Backbone interact. energy: -0.188 local terms energy: -93.734607 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -17.837 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: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -127.794415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.794415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.794415 (E_RNA) where: Base-Base interactions energy: -45.793 where: short stacking energy: -45.793 Base-Backbone interact. energy: -0.255 local terms energy: -81.746702 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: 1.714 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: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -469.220120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.220120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.220120 (E_RNA) where: Base-Base interactions energy: -326.590 where: short stacking energy: -138.184 Base-Backbone interact. energy: -0.002 local terms energy: -142.628693 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -41.910 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: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -452.785565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.785565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.785565 (E_RNA) where: Base-Base interactions energy: -312.809 where: short stacking energy: -142.199 Base-Backbone interact. energy: -0.569 local terms energy: -139.407666 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -434.822962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.822962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.822962 (E_RNA) where: Base-Base interactions energy: -308.425 where: short stacking energy: -132.733 Base-Backbone interact. energy: -0.423 local terms energy: -125.974660 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -430.051187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.051187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.051187 (E_RNA) where: Base-Base interactions energy: -312.542 where: short stacking energy: -131.531 Base-Backbone interact. energy: -0.068 local terms energy: -117.441486 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -369.650951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.650951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.650951 (E_RNA) where: Base-Base interactions energy: -246.925 where: short stacking energy: -105.925 Base-Backbone interact. energy: -0.397 local terms energy: -122.328083 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -364.891876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.891876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.891876 (E_RNA) where: Base-Base interactions energy: -247.641 where: short stacking energy: -116.986 Base-Backbone interact. energy: -0.795 local terms energy: -116.456102 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -281.919760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.919760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.919760 (E_RNA) where: Base-Base interactions energy: -181.016 where: short stacking energy: -84.927 Base-Backbone interact. energy: -0.243 local terms energy: -100.661238 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -20.698 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: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -284.558276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.558276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.558276 (E_RNA) where: Base-Base interactions energy: -170.676 where: short stacking energy: -92.900 Base-Backbone interact. energy: -0.429 local terms energy: -113.453162 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -266.180738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.180738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.180738 (E_RNA) where: Base-Base interactions energy: -162.689 where: short stacking energy: -75.044 Base-Backbone interact. energy: -0.420 local terms energy: -103.071927 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -17.230 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: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -127.761820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.761820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.761820 (E_RNA) where: Base-Base interactions energy: -49.219 where: short stacking energy: -41.303 Base-Backbone interact. energy: -0.453 local terms energy: -78.089127 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -479.023381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.023381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.023381 (E_RNA) where: Base-Base interactions energy: -333.732 where: short stacking energy: -135.960 Base-Backbone interact. energy: -0.344 local terms energy: -144.947257 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -38.292 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: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -446.379840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.379840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.379840 (E_RNA) where: Base-Base interactions energy: -307.833 where: short stacking energy: -140.080 Base-Backbone interact. energy: -0.007 local terms energy: -138.539402 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -40.138 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: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -445.523844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.523844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.523844 (E_RNA) where: Base-Base interactions energy: -294.447 where: short stacking energy: -127.114 Base-Backbone interact. energy: -1.956 local terms energy: -149.121682 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -428.618992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.618992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.618992 (E_RNA) where: Base-Base interactions energy: -291.540 where: short stacking energy: -131.878 Base-Backbone interact. energy: -1.240 local terms energy: -135.838882 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -18.303 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: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -372.576269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.576269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.576269 (E_RNA) where: Base-Base interactions energy: -238.959 where: short stacking energy: -113.109 Base-Backbone interact. energy: -0.737 local terms energy: -132.880385 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -31.674 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: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -276.654222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.654222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.654222 (E_RNA) where: Base-Base interactions energy: -169.711 where: short stacking energy: -93.298 Base-Backbone interact. energy: -0.087 local terms energy: -106.856299 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -20.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -356.867599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.867599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.867599 (E_RNA) where: Base-Base interactions energy: -239.904 where: short stacking energy: -115.366 Base-Backbone interact. energy: -0.873 local terms energy: -116.090464 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -33.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -249.697796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.697796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.697796 (E_RNA) where: Base-Base interactions energy: -147.093 where: short stacking energy: -71.136 Base-Backbone interact. energy: -0.789 local terms energy: -101.815170 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -16.425 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: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -250.109244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.109244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.109244 (E_RNA) where: Base-Base interactions energy: -148.629 where: short stacking energy: -71.223 Base-Backbone interact. energy: -0.252 local terms energy: -101.228863 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -15.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -123.859510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.859510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.859510 (E_RNA) where: Base-Base interactions energy: -57.427 where: short stacking energy: -36.099 Base-Backbone interact. energy: -0.446 local terms energy: -65.987115 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: 9.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -476.549666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.549666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.549666 (E_RNA) where: Base-Base interactions energy: -340.279 where: short stacking energy: -137.371 Base-Backbone interact. energy: -0.673 local terms energy: -135.597602 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -472.982589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.982589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.982589 (E_RNA) where: Base-Base interactions energy: -328.988 where: short stacking energy: -145.786 Base-Backbone interact. energy: -0.099 local terms energy: -143.895282 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -438.052497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.052497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.052497 (E_RNA) where: Base-Base interactions energy: -306.596 where: short stacking energy: -140.340 Base-Backbone interact. energy: -0.792 local terms energy: -130.664335 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -426.897857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.897857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.897857 (E_RNA) where: Base-Base interactions energy: -298.753 where: short stacking energy: -133.022 Base-Backbone interact. energy: -0.399 local terms energy: -127.746113 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -397.855975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.855975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.855975 (E_RNA) where: Base-Base interactions energy: -269.043 where: short stacking energy: -108.525 Base-Backbone interact. energy: -0.242 local terms energy: -128.570704 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -31.827 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: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -267.299342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.299342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.299342 (E_RNA) where: Base-Base interactions energy: -155.622 where: short stacking energy: -76.858 Base-Backbone interact. energy: -0.520 local terms energy: -111.157605 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -20.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -363.951185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.951185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.951185 (E_RNA) where: Base-Base interactions energy: -232.596 where: short stacking energy: -104.487 Base-Backbone interact. energy: -0.702 local terms energy: -130.653118 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -282.216389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.216389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.216389 (E_RNA) where: Base-Base interactions energy: -183.113 where: short stacking energy: -72.776 Base-Backbone interact. energy: -1.045 local terms energy: -98.059240 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -17.262 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: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -258.940808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.940808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.940808 (E_RNA) where: Base-Base interactions energy: -147.387 where: short stacking energy: -78.193 Base-Backbone interact. energy: -0.236 local terms energy: -111.317880 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -15.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -130.703812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.703812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.703812 (E_RNA) where: Base-Base interactions energy: -43.367 where: short stacking energy: -41.889 Base-Backbone interact. energy: -0.419 local terms energy: -86.917720 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: 0.090 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: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -471.421904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.421904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.421904 (E_RNA) where: Base-Base interactions energy: -334.168 where: short stacking energy: -138.614 Base-Backbone interact. energy: -0.365 local terms energy: -136.889125 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -34.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -448.908048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.908048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.908048 (E_RNA) where: Base-Base interactions energy: -307.996 where: short stacking energy: -130.400 Base-Backbone interact. energy: -0.367 local terms energy: -140.545096 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -436.343291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.343291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.343291 (E_RNA) where: Base-Base interactions energy: -303.259 where: short stacking energy: -139.550 Base-Backbone interact. energy: 0.392 local terms energy: -133.476513 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -36.302 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: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -392.130568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.130568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.130568 (E_RNA) where: Base-Base interactions energy: -260.451 where: short stacking energy: -115.394 Base-Backbone interact. energy: -0.864 local terms energy: -130.814954 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -31.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -426.810059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.810059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.810059 (E_RNA) where: Base-Base interactions energy: -295.263 where: short stacking energy: -135.741 Base-Backbone interact. energy: -0.349 local terms energy: -131.197548 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -381.449484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.449484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.449484 (E_RNA) where: Base-Base interactions energy: -265.782 where: short stacking energy: -112.176 Base-Backbone interact. energy: -0.971 local terms energy: -114.695746 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -32.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -284.615661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.615661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.615661 (E_RNA) where: Base-Base interactions energy: -189.963 where: short stacking energy: -93.790 Base-Backbone interact. energy: -0.088 local terms energy: -94.564517 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -20.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -261.218889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.218889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.218889 (E_RNA) where: Base-Base interactions energy: -159.158 where: short stacking energy: -78.013 Base-Backbone interact. energy: -0.337 local terms energy: -101.724393 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -307.658672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.658672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.658672 (E_RNA) where: Base-Base interactions energy: -202.174 where: short stacking energy: -88.907 Base-Backbone interact. energy: -0.379 local terms energy: -105.106512 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -20.006 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: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -146.647149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.647149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.647149 (E_RNA) where: Base-Base interactions energy: -65.894 where: short stacking energy: -54.623 Base-Backbone interact. energy: -0.967 local terms energy: -79.786205 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -5.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -462.814055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.814055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.814055 (E_RNA) where: Base-Base interactions energy: -319.018 where: short stacking energy: -129.213 Base-Backbone interact. energy: -0.368 local terms energy: -143.428623 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -23.074 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: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -442.791611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.791611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.791611 (E_RNA) where: Base-Base interactions energy: -307.649 where: short stacking energy: -135.367 Base-Backbone interact. energy: -0.842 local terms energy: -134.300882 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -40.903 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: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -442.638949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.638949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.638949 (E_RNA) where: Base-Base interactions energy: -309.721 where: short stacking energy: -127.054 Base-Backbone interact. energy: -0.309 local terms energy: -132.608773 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -381.473112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.473112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.473112 (E_RNA) where: Base-Base interactions energy: -264.209 where: short stacking energy: -112.959 Base-Backbone interact. energy: -0.578 local terms energy: -116.686317 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -26.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -384.100083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.100083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.100083 (E_RNA) where: Base-Base interactions energy: -256.272 where: short stacking energy: -109.910 Base-Backbone interact. energy: -1.190 local terms energy: -126.637158 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -32.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -413.255872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.255872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.255872 (E_RNA) where: Base-Base interactions energy: -295.519 where: short stacking energy: -121.691 Base-Backbone interact. energy: -0.606 local terms energy: -117.130963 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -30.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -315.192317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.192317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.192317 (E_RNA) where: Base-Base interactions energy: -199.416 where: short stacking energy: -92.044 Base-Backbone interact. energy: -1.581 local terms energy: -114.195406 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -23.982 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: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -272.051517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.051517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.051517 (E_RNA) where: Base-Base interactions energy: -166.909 where: short stacking energy: -89.776 Base-Backbone interact. energy: -0.373 local terms energy: -104.769795 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -19.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -275.088126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.088126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.088126 (E_RNA) where: Base-Base interactions energy: -157.337 where: short stacking energy: -82.146 Base-Backbone interact. energy: -0.344 local terms energy: -117.406951 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -21.910 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: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -143.028683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.028683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.028683 (E_RNA) where: Base-Base interactions energy: -60.735 where: short stacking energy: -36.720 Base-Backbone interact. energy: -0.901 local terms energy: -81.392119 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: 5.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -470.480872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.480872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.480872 (E_RNA) where: Base-Base interactions energy: -334.139 where: short stacking energy: -133.692 Base-Backbone interact. energy: -0.008 local terms energy: -136.333462 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -457.151105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.151105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.151105 (E_RNA) where: Base-Base interactions energy: -315.034 where: short stacking energy: -137.570 Base-Backbone interact. energy: -0.106 local terms energy: -142.011406 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -18.381 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: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -448.285699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.285699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.285699 (E_RNA) where: Base-Base interactions energy: -324.207 where: short stacking energy: -131.129 Base-Backbone interact. energy: 0.136 local terms energy: -124.215158 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -34.875 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: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -385.563624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.563624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.563624 (E_RNA) where: Base-Base interactions energy: -252.861 where: short stacking energy: -116.992 Base-Backbone interact. energy: -1.174 local terms energy: -131.528403 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -30.851 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: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -378.491061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.491061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.491061 (E_RNA) where: Base-Base interactions energy: -253.532 where: short stacking energy: -112.146 Base-Backbone interact. energy: -0.566 local terms energy: -124.392617 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -394.579293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.579293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.579293 (E_RNA) where: Base-Base interactions energy: -269.098 where: short stacking energy: -106.558 Base-Backbone interact. energy: -0.445 local terms energy: -125.036082 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -22.193 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: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -316.953303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.953303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.953303 (E_RNA) where: Base-Base interactions energy: -208.240 where: short stacking energy: -103.943 Base-Backbone interact. energy: -1.046 local terms energy: -107.667569 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -28.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -259.603166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.603166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.603166 (E_RNA) where: Base-Base interactions energy: -154.536 where: short stacking energy: -67.938 Base-Backbone interact. energy: 0.484 local terms energy: -105.550877 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -12.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -251.423233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.423233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.423233 (E_RNA) where: Base-Base interactions energy: -141.750 where: short stacking energy: -67.593 Base-Backbone interact. energy: 1.324 local terms energy: -110.997232 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -13.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -136.884890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.884890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.884890 (E_RNA) where: Base-Base interactions energy: -74.939 where: short stacking energy: -38.008 Base-Backbone interact. energy: -0.731 local terms energy: -61.215323 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -2.969 tors. eta vs tors. theta energy: 5.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -452.578904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.578904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.578904 (E_RNA) where: Base-Base interactions energy: -306.747 where: short stacking energy: -132.927 Base-Backbone interact. energy: -0.675 local terms energy: -145.156668 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -457.815214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.815214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.815214 (E_RNA) where: Base-Base interactions energy: -314.993 where: short stacking energy: -135.772 Base-Backbone interact. energy: -1.542 local terms energy: -141.280026 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -39.743 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: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -447.868761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.868761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.868761 (E_RNA) where: Base-Base interactions energy: -305.765 where: short stacking energy: -140.098 Base-Backbone interact. energy: 0.245 local terms energy: -142.348875 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -392.091085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.091085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.091085 (E_RNA) where: Base-Base interactions energy: -261.736 where: short stacking energy: -117.490 Base-Backbone interact. energy: -0.165 local terms energy: -130.190288 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -17.555 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: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -395.477712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.477712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.477712 (E_RNA) where: Base-Base interactions energy: -272.233 where: short stacking energy: -122.084 Base-Backbone interact. energy: -0.098 local terms energy: -123.146658 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -24.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -366.826388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.826388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.826388 (E_RNA) where: Base-Base interactions energy: -256.519 where: short stacking energy: -109.901 Base-Backbone interact. energy: -0.547 local terms energy: -109.760424 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -23.029 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: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -345.230899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.230899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.230899 (E_RNA) where: Base-Base interactions energy: -226.126 where: short stacking energy: -97.131 Base-Backbone interact. energy: -0.804 local terms energy: -118.300751 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -23.685 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: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -280.333942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.333942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.333942 (E_RNA) where: Base-Base interactions energy: -173.328 where: short stacking energy: -87.836 Base-Backbone interact. energy: -0.128 local terms energy: -106.878224 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -12.806 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: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -253.679519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.679519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.679519 (E_RNA) where: Base-Base interactions energy: -155.180 where: short stacking energy: -80.373 Base-Backbone interact. energy: -0.101 local terms energy: -98.398948 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -14.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -125.432268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.432268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.432268 (E_RNA) where: Base-Base interactions energy: -55.856 where: short stacking energy: -36.950 Base-Backbone interact. energy: -0.064 local terms energy: -69.512285 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: 1.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -449.840499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.840499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.840499 (E_RNA) where: Base-Base interactions energy: -316.675 where: short stacking energy: -124.037 Base-Backbone interact. energy: -0.748 local terms energy: -132.417952 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -32.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -438.265975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.265975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.265975 (E_RNA) where: Base-Base interactions energy: -303.122 where: short stacking energy: -136.112 Base-Backbone interact. energy: -0.475 local terms energy: -134.668696 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -447.602768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.602768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.602768 (E_RNA) where: Base-Base interactions energy: -316.156 where: short stacking energy: -131.726 Base-Backbone interact. energy: -0.082 local terms energy: -131.365693 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -34.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -409.190192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.190192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.190192 (E_RNA) where: Base-Base interactions energy: -278.440 where: short stacking energy: -111.508 Base-Backbone interact. energy: -1.052 local terms energy: -129.697873 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -29.819 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: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -376.826280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.826280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.826280 (E_RNA) where: Base-Base interactions energy: -255.174 where: short stacking energy: -110.770 Base-Backbone interact. energy: 1.683 local terms energy: -123.335374 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -33.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -334.018657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.018657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.018657 (E_RNA) where: Base-Base interactions energy: -224.695 where: short stacking energy: -103.397 Base-Backbone interact. energy: 2.254 local terms energy: -111.577516 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -342.128909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.128909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.128909 (E_RNA) where: Base-Base interactions energy: -234.113 where: short stacking energy: -102.733 Base-Backbone interact. energy: -0.865 local terms energy: -107.151301 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -25.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -269.182807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.182807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.182807 (E_RNA) where: Base-Base interactions energy: -173.538 where: short stacking energy: -93.193 Base-Backbone interact. energy: -1.048 local terms energy: -94.596258 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -22.749 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: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -259.042840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.042840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.042840 (E_RNA) where: Base-Base interactions energy: -146.554 where: short stacking energy: -65.749 Base-Backbone interact. energy: -0.231 local terms energy: -112.257560 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -19.569 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: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -138.495919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.495919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.495919 (E_RNA) where: Base-Base interactions energy: -49.952 where: short stacking energy: -52.293 Base-Backbone interact. energy: 0.618 local terms energy: -89.161261 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -8.237 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: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -462.445917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.445917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.445917 (E_RNA) where: Base-Base interactions energy: -310.363 where: short stacking energy: -143.529 Base-Backbone interact. energy: -0.002 local terms energy: -152.080546 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -43.329 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: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -440.295783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.295783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.295783 (E_RNA) where: Base-Base interactions energy: -304.542 where: short stacking energy: -138.163 Base-Backbone interact. energy: -0.025 local terms energy: -135.729124 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -437.977650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.977650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.977650 (E_RNA) where: Base-Base interactions energy: -304.719 where: short stacking energy: -120.880 Base-Backbone interact. energy: -0.406 local terms energy: -132.852532 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -32.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -429.897910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.897910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.897910 (E_RNA) where: Base-Base interactions energy: -302.962 where: short stacking energy: -131.340 Base-Backbone interact. energy: -0.569 local terms energy: -126.366328 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -37.188 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: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -378.802051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.802051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.802051 (E_RNA) where: Base-Base interactions energy: -259.512 where: short stacking energy: -108.313 Base-Backbone interact. energy: -0.375 local terms energy: -118.914747 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -26.408 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: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -378.699894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.699894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.699894 (E_RNA) where: Base-Base interactions energy: -255.111 where: short stacking energy: -124.562 Base-Backbone interact. energy: -0.149 local terms energy: -123.439679 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -33.989 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: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -346.063107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.063107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.063107 (E_RNA) where: Base-Base interactions energy: -219.430 where: short stacking energy: -92.547 Base-Backbone interact. energy: -0.766 local terms energy: -125.867724 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -29.646 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: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -254.397335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.397335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.397335 (E_RNA) where: Base-Base interactions energy: -180.467 where: short stacking energy: -59.155 Base-Backbone interact. energy: -0.731 local terms energy: -73.199876 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -9.444 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -9.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -246.973954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.973954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.973954 (E_RNA) where: Base-Base interactions energy: -156.038 where: short stacking energy: -80.564 Base-Backbone interact. energy: -0.213 local terms energy: -90.723410 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -9.774 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: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -151.815367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.815367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.815367 (E_RNA) where: Base-Base interactions energy: -73.148 where: short stacking energy: -53.729 Base-Backbone interact. energy: -0.438 local terms energy: -78.229443 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -5.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -460.998355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.998355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.998355 (E_RNA) where: Base-Base interactions energy: -313.481 where: short stacking energy: -141.462 Base-Backbone interact. energy: -0.617 local terms energy: -146.900397 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -460.856606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.856606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.856606 (E_RNA) where: Base-Base interactions energy: -328.268 where: short stacking energy: -137.123 Base-Backbone interact. energy: -0.036 local terms energy: -132.552376 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -430.261777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.261777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.261777 (E_RNA) where: Base-Base interactions energy: -295.967 where: short stacking energy: -134.525 Base-Backbone interact. energy: -0.008 local terms energy: -134.286736 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -17.405 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: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -415.284522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.284522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.284522 (E_RNA) where: Base-Base interactions energy: -292.936 where: short stacking energy: -124.007 Base-Backbone interact. energy: -0.300 local terms energy: -122.048447 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -32.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -383.975309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.975309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.975309 (E_RNA) where: Base-Base interactions energy: -259.963 where: short stacking energy: -106.841 Base-Backbone interact. energy: -1.136 local terms energy: -122.875868 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -29.071 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: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -364.686808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.686808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.686808 (E_RNA) where: Base-Base interactions energy: -261.303 where: short stacking energy: -108.457 Base-Backbone interact. energy: -0.412 local terms energy: -102.971369 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -28.092 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: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -349.626901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.626901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.626901 (E_RNA) where: Base-Base interactions energy: -238.526 where: short stacking energy: -103.947 Base-Backbone interact. energy: -0.514 local terms energy: -110.587029 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -27.408 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: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -270.809874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.809874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.809874 (E_RNA) where: Base-Base interactions energy: -189.271 where: short stacking energy: -75.615 Base-Backbone interact. energy: -0.077 local terms energy: -81.462004 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -5.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -241.129569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.129569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.129569 (E_RNA) where: Base-Base interactions energy: -146.937 where: short stacking energy: -66.895 Base-Backbone interact. energy: -0.179 local terms energy: -94.013495 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -12.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -134.641277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.641277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.641277 (E_RNA) where: Base-Base interactions energy: -52.774 where: short stacking energy: -53.419 Base-Backbone interact. energy: 2.686 local terms energy: -84.553459 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -4.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -476.659201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.659201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.659201 (E_RNA) where: Base-Base interactions energy: -323.082 where: short stacking energy: -153.258 Base-Backbone interact. energy: -1.020 local terms energy: -152.557359 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -472.946195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.946195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.946195 (E_RNA) where: Base-Base interactions energy: -335.630 where: short stacking energy: -133.752 Base-Backbone interact. energy: -0.225 local terms energy: -137.091926 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -455.679772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.679772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.679772 (E_RNA) where: Base-Base interactions energy: -317.549 where: short stacking energy: -141.335 Base-Backbone interact. energy: -0.077 local terms energy: -138.053491 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -428.819546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.819546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.819546 (E_RNA) where: Base-Base interactions energy: -312.504 where: short stacking energy: -136.105 Base-Backbone interact. energy: -0.282 local terms energy: -116.034036 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -33.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -369.328547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.328547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.328547 (E_RNA) where: Base-Base interactions energy: -248.596 where: short stacking energy: -110.671 Base-Backbone interact. energy: -0.582 local terms energy: -120.150971 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -28.472 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: 42 Temperature: 1.150000 Total energy: -373.810041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.810041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.810041 (E_RNA) where: Base-Base interactions energy: -267.510 where: short stacking energy: -99.952 Base-Backbone interact. energy: -0.394 local terms energy: -105.906034 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -21.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -269.096106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.096106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.096106 (E_RNA) where: Base-Base interactions energy: -171.273 where: short stacking energy: -81.586 Base-Backbone interact. energy: 0.657 local terms energy: -98.479840 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -14.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -361.254270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.254270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.254270 (E_RNA) where: Base-Base interactions energy: -247.513 where: short stacking energy: -107.390 Base-Backbone interact. energy: -0.178 local terms energy: -113.562597 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -29.550 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: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -243.355632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.355632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.355632 (E_RNA) where: Base-Base interactions energy: -146.571 where: short stacking energy: -68.956 Base-Backbone interact. energy: -0.229 local terms energy: -96.555569 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -18.096 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: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -128.030935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.030935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.030935 (E_RNA) where: Base-Base interactions energy: -50.648 where: short stacking energy: -45.733 Base-Backbone interact. energy: 1.669 local terms energy: -79.051574 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -0.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -462.885650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.885650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.885650 (E_RNA) where: Base-Base interactions energy: -313.285 where: short stacking energy: -145.648 Base-Backbone interact. energy: -0.242 local terms energy: -149.358692 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -42.105 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: 43 Temperature: 0.950000 Total energy: -454.912186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.912186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.912186 (E_RNA) where: Base-Base interactions energy: -318.642 where: short stacking energy: -141.869 Base-Backbone interact. energy: -0.092 local terms energy: -136.178065 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -464.405396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.405396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.405396 (E_RNA) where: Base-Base interactions energy: -328.741 where: short stacking energy: -133.081 Base-Backbone interact. energy: -0.577 local terms energy: -135.087720 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -24.901 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: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -427.425358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.425358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.425358 (E_RNA) where: Base-Base interactions energy: -291.477 where: short stacking energy: -138.247 Base-Backbone interact. energy: -0.000 local terms energy: -135.948183 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -43.458 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: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -367.510840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.510840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.510840 (E_RNA) where: Base-Base interactions energy: -238.305 where: short stacking energy: -99.691 Base-Backbone interact. energy: -1.710 local terms energy: -127.495882 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -27.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -383.989785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.989785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.989785 (E_RNA) where: Base-Base interactions energy: -264.124 where: short stacking energy: -103.004 Base-Backbone interact. energy: -1.311 local terms energy: -118.554601 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -20.748 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: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -278.600090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.600090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.600090 (E_RNA) where: Base-Base interactions energy: -172.219 where: short stacking energy: -86.884 Base-Backbone interact. energy: -0.341 local terms energy: -106.039898 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -15.261 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: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -323.837943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.837943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.837943 (E_RNA) where: Base-Base interactions energy: -217.722 where: short stacking energy: -90.378 Base-Backbone interact. energy: -0.669 local terms energy: -105.446071 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -26.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -249.364730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.364730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.364730 (E_RNA) where: Base-Base interactions energy: -163.236 where: short stacking energy: -83.993 Base-Backbone interact. energy: 1.652 local terms energy: -87.781023 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -14.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -141.826791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.826791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.826791 (E_RNA) where: Base-Base interactions energy: -59.635 where: short stacking energy: -59.635 Base-Backbone interact. energy: -0.262 local terms energy: -81.930419 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -2.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -463.781773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.781773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.781773 (E_RNA) where: Base-Base interactions energy: -314.191 where: short stacking energy: -140.483 Base-Backbone interact. energy: -0.000 local terms energy: -149.590378 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -44.296 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: 44 Temperature: 0.950000 Total energy: -454.178516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.178516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.178516 (E_RNA) where: Base-Base interactions energy: -303.404 where: short stacking energy: -139.892 Base-Backbone interact. energy: -0.751 local terms energy: -150.023567 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -44.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -464.267685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.267685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.267685 (E_RNA) where: Base-Base interactions energy: -320.732 where: short stacking energy: -134.199 Base-Backbone interact. energy: -0.349 local terms energy: -143.187073 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -405.788515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.788515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.788515 (E_RNA) where: Base-Base interactions energy: -282.604 where: short stacking energy: -115.310 Base-Backbone interact. energy: -0.214 local terms energy: -122.970995 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -23.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -392.929978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.929978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.929978 (E_RNA) where: Base-Base interactions energy: -273.099 where: short stacking energy: -108.450 Base-Backbone interact. energy: 1.432 local terms energy: -121.263366 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -23.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -365.847339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.847339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.847339 (E_RNA) where: Base-Base interactions energy: -253.778 where: short stacking energy: -107.958 Base-Backbone interact. energy: -0.450 local terms energy: -111.618699 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -27.576 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: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -332.192741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.192741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.192741 (E_RNA) where: Base-Base interactions energy: -225.165 where: short stacking energy: -88.915 Base-Backbone interact. energy: -1.268 local terms energy: -105.759663 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -26.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -267.255421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.255421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.255421 (E_RNA) where: Base-Base interactions energy: -158.256 where: short stacking energy: -79.203 Base-Backbone interact. energy: -0.499 local terms energy: -108.500188 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -20.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -259.779532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.779532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.779532 (E_RNA) where: Base-Base interactions energy: -160.912 where: short stacking energy: -85.244 Base-Backbone interact. energy: 0.785 local terms energy: -99.652464 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -20.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -135.660238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.660238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.660238 (E_RNA) where: Base-Base interactions energy: -50.707 where: short stacking energy: -49.985 Base-Backbone interact. energy: -0.422 local terms energy: -84.530472 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -3.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -468.635500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.635500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.635500 (E_RNA) where: Base-Base interactions energy: -318.813 where: short stacking energy: -146.090 Base-Backbone interact. energy: -0.280 local terms energy: -149.542448 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -43.365 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: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -468.364597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.364597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.364597 (E_RNA) where: Base-Base interactions energy: -334.423 where: short stacking energy: -135.580 Base-Backbone interact. energy: -0.003 local terms energy: -133.938953 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -36.921 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: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -434.755403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.755403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.755403 (E_RNA) where: Base-Base interactions energy: -301.247 where: short stacking energy: -123.532 Base-Backbone interact. energy: -0.005 local terms energy: -133.503330 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -399.647323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.647323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.647323 (E_RNA) where: Base-Base interactions energy: -266.149 where: short stacking energy: -124.005 Base-Backbone interact. energy: -0.072 local terms energy: -133.426115 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -34.110 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: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -351.055168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.055168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.055168 (E_RNA) where: Base-Base interactions energy: -227.157 where: short stacking energy: -105.201 Base-Backbone interact. energy: -0.773 local terms energy: -123.125062 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -28.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -358.205843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.205843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.205843 (E_RNA) where: Base-Base interactions energy: -239.971 where: short stacking energy: -97.970 Base-Backbone interact. energy: -0.438 local terms energy: -117.797091 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -24.688 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: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -330.902196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.902196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.902196 (E_RNA) where: Base-Base interactions energy: -229.804 where: short stacking energy: -97.253 Base-Backbone interact. energy: -0.724 local terms energy: -100.375020 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -267.862514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.862514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.862514 (E_RNA) where: Base-Base interactions energy: -159.871 where: short stacking energy: -80.693 Base-Backbone interact. energy: 2.898 local terms energy: -110.890335 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -18.255 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: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -261.471320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.471320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.471320 (E_RNA) where: Base-Base interactions energy: -155.528 where: short stacking energy: -57.872 Base-Backbone interact. energy: 0.107 local terms energy: -106.050914 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -12.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -121.480346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.480346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.480346 (E_RNA) where: Base-Base interactions energy: -50.861 where: short stacking energy: -50.397 Base-Backbone interact. energy: -0.744 local terms energy: -69.875345 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: 1.454 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: 46 Temperature: 0.900000 Total energy: -446.425792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.425792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.425792 (E_RNA) where: Base-Base interactions energy: -314.280 where: short stacking energy: -134.293 Base-Backbone interact. energy: -0.536 local terms energy: -131.610236 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -461.079838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.079838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.079838 (E_RNA) where: Base-Base interactions energy: -307.304 where: short stacking energy: -127.774 Base-Backbone interact. energy: -0.002 local terms energy: -153.774030 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -40.283 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: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -447.078339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.078339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.078339 (E_RNA) where: Base-Base interactions energy: -311.582 where: short stacking energy: -141.966 Base-Backbone interact. energy: -0.795 local terms energy: -134.700647 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -409.360345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.360345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.360345 (E_RNA) where: Base-Base interactions energy: -279.646 where: short stacking energy: -115.124 Base-Backbone interact. energy: -0.137 local terms energy: -129.577188 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -33.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -345.044615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.044615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.044615 (E_RNA) where: Base-Base interactions energy: -221.240 where: short stacking energy: -96.314 Base-Backbone interact. energy: -0.148 local terms energy: -123.656235 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -23.833 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: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -371.634971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.634971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.634971 (E_RNA) where: Base-Base interactions energy: -244.612 where: short stacking energy: -103.592 Base-Backbone interact. energy: -0.204 local terms energy: -126.819744 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -25.425 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: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -317.490953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.490953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.490953 (E_RNA) where: Base-Base interactions energy: -205.491 where: short stacking energy: -94.956 Base-Backbone interact. energy: -0.429 local terms energy: -111.570806 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -24.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -273.708092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.708092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.708092 (E_RNA) where: Base-Base interactions energy: -170.837 where: short stacking energy: -84.011 Base-Backbone interact. energy: -0.492 local terms energy: -102.379807 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -16.019 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: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -252.367204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.367204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.367204 (E_RNA) where: Base-Base interactions energy: -155.168 where: short stacking energy: -76.133 Base-Backbone interact. energy: -0.237 local terms energy: -96.962776 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -15.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -199.156474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.156474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.156474 (E_RNA) where: Base-Base interactions energy: -100.741 where: short stacking energy: -56.898 Base-Backbone interact. energy: -0.707 local terms energy: -97.708299 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -7.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -447.620501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.620501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.620501 (E_RNA) where: Base-Base interactions energy: -311.765 where: short stacking energy: -134.960 Base-Backbone interact. energy: -0.161 local terms energy: -135.695068 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -33.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -466.520404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.520404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.520404 (E_RNA) where: Base-Base interactions energy: -321.847 where: short stacking energy: -138.033 Base-Backbone interact. energy: -0.436 local terms energy: -144.237516 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -42.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -451.644628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.644628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.644628 (E_RNA) where: Base-Base interactions energy: -314.822 where: short stacking energy: -139.533 Base-Backbone interact. energy: -1.188 local terms energy: -135.635349 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -416.146450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.146450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.146450 (E_RNA) where: Base-Base interactions energy: -283.892 where: short stacking energy: -124.291 Base-Backbone interact. energy: -0.316 local terms energy: -131.937552 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -379.631693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.631693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.631693 (E_RNA) where: Base-Base interactions energy: -263.438 where: short stacking energy: -112.705 Base-Backbone interact. energy: -0.104 local terms energy: -116.089579 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -30.518 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: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -388.925097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.925097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.925097 (E_RNA) where: Base-Base interactions energy: -252.803 where: short stacking energy: -124.364 Base-Backbone interact. energy: -0.016 local terms energy: -136.106236 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -306.263648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.263648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.263648 (E_RNA) where: Base-Base interactions energy: -221.527 where: short stacking energy: -90.284 Base-Backbone interact. energy: 1.216 local terms energy: -85.952564 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: -13.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -259.228813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.228813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.228813 (E_RNA) where: Base-Base interactions energy: -166.498 where: short stacking energy: -80.344 Base-Backbone interact. energy: -0.310 local terms energy: -92.420915 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -16.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -255.165471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.165471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.165471 (E_RNA) where: Base-Base interactions energy: -156.541 where: short stacking energy: -85.192 Base-Backbone interact. energy: -0.208 local terms energy: -98.416762 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -15.381 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: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -128.881342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.881342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.881342 (E_RNA) where: Base-Base interactions energy: -58.563 where: short stacking energy: -38.195 Base-Backbone interact. energy: -0.760 local terms energy: -69.557831 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -7.502 flat angles P-C4'-P energy: -7.685 tors. eta vs tors. theta energy: -1.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -481.673044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.673044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.673044 (E_RNA) where: Base-Base interactions energy: -336.056 where: short stacking energy: -143.364 Base-Backbone interact. energy: -0.034 local terms energy: -145.583368 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -446.151656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.151656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.151656 (E_RNA) where: Base-Base interactions energy: -310.053 where: short stacking energy: -137.590 Base-Backbone interact. energy: -0.012 local terms energy: -136.087217 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -33.386 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: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -440.015087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.015087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.015087 (E_RNA) where: Base-Base interactions energy: -306.686 where: short stacking energy: -132.348 Base-Backbone interact. energy: -0.245 local terms energy: -133.084528 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -441.070187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.070187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.070187 (E_RNA) where: Base-Base interactions energy: -303.967 where: short stacking energy: -133.267 Base-Backbone interact. energy: 0.090 local terms energy: -137.192472 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -38.854 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: 48 Temperature: 1.100000 Total energy: -410.916195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.916195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.916195 (E_RNA) where: Base-Base interactions energy: -277.210 where: short stacking energy: -121.605 Base-Backbone interact. energy: -0.954 local terms energy: -132.751942 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -18.070 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: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -363.458021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.458021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.458021 (E_RNA) where: Base-Base interactions energy: -253.244 where: short stacking energy: -103.144 Base-Backbone interact. energy: 0.271 local terms energy: -110.484874 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -24.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -312.345030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.345030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.345030 (E_RNA) where: Base-Base interactions energy: -212.046 where: short stacking energy: -84.606 Base-Backbone interact. energy: -0.555 local terms energy: -99.744686 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -14.924 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: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -247.941260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.941260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.941260 (E_RNA) where: Base-Base interactions energy: -153.501 where: short stacking energy: -67.071 Base-Backbone interact. energy: -1.206 local terms energy: -93.234817 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -13.492 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: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -252.869385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.869385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.869385 (E_RNA) where: Base-Base interactions energy: -157.151 where: short stacking energy: -62.430 Base-Backbone interact. energy: 3.078 local terms energy: -98.796698 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -7.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -121.922869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.922869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.922869 (E_RNA) where: Base-Base interactions energy: -40.396 where: short stacking energy: -37.061 Base-Backbone interact. energy: 1.090 local terms energy: -82.616797 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: 2.668 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: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -473.043634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.043634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.043634 (E_RNA) where: Base-Base interactions energy: -323.943 where: short stacking energy: -132.347 Base-Backbone interact. energy: -0.827 local terms energy: -148.274034 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -39.979 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: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -449.481333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.481333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.481333 (E_RNA) where: Base-Base interactions energy: -304.896 where: short stacking energy: -141.649 Base-Backbone interact. energy: -0.910 local terms energy: -143.676037 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -41.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -442.636874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.636874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.636874 (E_RNA) where: Base-Base interactions energy: -312.159 where: short stacking energy: -136.343 Base-Backbone interact. energy: -0.171 local terms energy: -130.307231 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -34.690 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: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -459.378925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.378925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.378925 (E_RNA) where: Base-Base interactions energy: -318.139 where: short stacking energy: -143.921 Base-Backbone interact. energy: -2.163 local terms energy: -139.076737 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -41.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -397.303985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.303985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.303985 (E_RNA) where: Base-Base interactions energy: -272.872 where: short stacking energy: -118.081 Base-Backbone interact. energy: -0.132 local terms energy: -124.299968 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -31.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -334.631938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.631938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.631938 (E_RNA) where: Base-Base interactions energy: -226.172 where: short stacking energy: -86.509 Base-Backbone interact. energy: -0.542 local terms energy: -107.918475 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -15.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -385.140863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.140863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.140863 (E_RNA) where: Base-Base interactions energy: -258.989 where: short stacking energy: -111.653 Base-Backbone interact. energy: -0.308 local terms energy: -125.843747 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -257.592396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.592396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.592396 (E_RNA) where: Base-Base interactions energy: -154.545 where: short stacking energy: -77.792 Base-Backbone interact. energy: -0.254 local terms energy: -102.793153 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -228.091351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.091351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.091351 (E_RNA) where: Base-Base interactions energy: -135.267 where: short stacking energy: -72.862 Base-Backbone interact. energy: -0.374 local terms energy: -92.450406 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -12.559 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: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -136.936201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.936201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.936201 (E_RNA) where: Base-Base interactions energy: -54.091 where: short stacking energy: -34.265 Base-Backbone interact. energy: 2.323 local terms energy: -85.168173 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -0.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -464.708382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.708382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.708382 (E_RNA) where: Base-Base interactions energy: -321.733 where: short stacking energy: -152.284 Base-Backbone interact. energy: -0.009 local terms energy: -142.966191 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -466.806950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.806950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.806950 (E_RNA) where: Base-Base interactions energy: -338.975 where: short stacking energy: -139.363 Base-Backbone interact. energy: -0.146 local terms energy: -127.686541 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -33.064 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: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -438.582289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.582289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.582289 (E_RNA) where: Base-Base interactions energy: -308.645 where: short stacking energy: -134.809 Base-Backbone interact. energy: -0.017 local terms energy: -129.920641 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -39.008 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: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -437.250324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.250324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.250324 (E_RNA) where: Base-Base interactions energy: -307.830 where: short stacking energy: -127.659 Base-Backbone interact. energy: -0.914 local terms energy: -128.506580 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -19.728 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: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -398.494920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.494920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.494920 (E_RNA) where: Base-Base interactions energy: -279.981 where: short stacking energy: -113.811 Base-Backbone interact. energy: -1.148 local terms energy: -117.366043 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -27.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -331.456141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.456141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.456141 (E_RNA) where: Base-Base interactions energy: -222.952 where: short stacking energy: -92.763 Base-Backbone interact. energy: -0.968 local terms energy: -107.537101 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -20.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -360.917484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.917484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.917484 (E_RNA) where: Base-Base interactions energy: -247.010 where: short stacking energy: -108.149 Base-Backbone interact. energy: -0.217 local terms energy: -113.690296 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -27.775 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: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -255.783921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.783921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.783921 (E_RNA) where: Base-Base interactions energy: -165.940 where: short stacking energy: -68.562 Base-Backbone interact. energy: 2.289 local terms energy: -92.132211 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -5.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -244.550098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.550098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.550098 (E_RNA) where: Base-Base interactions energy: -146.458 where: short stacking energy: -73.799 Base-Backbone interact. energy: 1.432 local terms energy: -99.523496 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -12.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -120.570309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.570309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.570309 (E_RNA) where: Base-Base interactions energy: -47.804 where: short stacking energy: -46.423 Base-Backbone interact. energy: -0.511 local terms energy: -72.255878 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -468.675066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.675066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.675066 (E_RNA) where: Base-Base interactions energy: -316.453 where: short stacking energy: -145.556 Base-Backbone interact. energy: -1.747 local terms energy: -150.475168 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -42.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -476.421056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.421056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.421056 (E_RNA) where: Base-Base interactions energy: -331.193 where: short stacking energy: -136.667 Base-Backbone interact. energy: -0.172 local terms energy: -145.056110 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -37.468 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: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -452.595592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.595592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.595592 (E_RNA) where: Base-Base interactions energy: -318.520 where: short stacking energy: -135.861 Base-Backbone interact. energy: -0.010 local terms energy: -134.065366 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -456.107585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.107585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.107585 (E_RNA) where: Base-Base interactions energy: -309.216 where: short stacking energy: -135.752 Base-Backbone interact. energy: -0.422 local terms energy: -146.470316 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -37.884 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: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -422.130597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.130597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.130597 (E_RNA) where: Base-Base interactions energy: -298.326 where: short stacking energy: -140.052 Base-Backbone interact. energy: -0.240 local terms energy: -123.565171 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -355.446257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.446257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.446257 (E_RNA) where: Base-Base interactions energy: -245.223 where: short stacking energy: -110.024 Base-Backbone interact. energy: -0.142 local terms energy: -110.080913 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -25.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -312.958877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.958877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.958877 (E_RNA) where: Base-Base interactions energy: -210.539 where: short stacking energy: -90.930 Base-Backbone interact. energy: 2.015 local terms energy: -104.434926 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -21.468 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: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -278.898089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.898089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.898089 (E_RNA) where: Base-Base interactions energy: -167.937 where: short stacking energy: -90.449 Base-Backbone interact. energy: -0.134 local terms energy: -110.826983 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -17.672 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: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -202.807267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.807267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.807267 (E_RNA) where: Base-Base interactions energy: -112.550 where: short stacking energy: -57.743 Base-Backbone interact. energy: 0.036 local terms energy: -90.293139 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -8.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -205.837746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.837746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.837746 (E_RNA) where: Base-Base interactions energy: -123.773 where: short stacking energy: -56.040 Base-Backbone interact. energy: -0.365 local terms energy: -81.699552 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -3.930 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: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -461.365153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.365153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.365153 (E_RNA) where: Base-Base interactions energy: -318.380 where: short stacking energy: -149.188 Base-Backbone interact. energy: -0.309 local terms energy: -142.675888 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -470.258672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.258672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.258672 (E_RNA) where: Base-Base interactions energy: -324.274 where: short stacking energy: -140.457 Base-Backbone interact. energy: -0.006 local terms energy: -145.978818 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -444.779706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.779706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.779706 (E_RNA) where: Base-Base interactions energy: -300.918 where: short stacking energy: -135.009 Base-Backbone interact. energy: -1.021 local terms energy: -142.840536 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -442.622125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.622125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.622125 (E_RNA) where: Base-Base interactions energy: -311.175 where: short stacking energy: -141.208 Base-Backbone interact. energy: -0.005 local terms energy: -131.442333 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -413.733773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.733773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.733773 (E_RNA) where: Base-Base interactions energy: -284.958 where: short stacking energy: -124.780 Base-Backbone interact. energy: -0.982 local terms energy: -127.794040 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -360.826939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.826939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.826939 (E_RNA) where: Base-Base interactions energy: -252.939 where: short stacking energy: -99.001 Base-Backbone interact. energy: -0.380 local terms energy: -107.508205 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -26.220 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: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -329.120978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.120978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.120978 (E_RNA) where: Base-Base interactions energy: -231.767 where: short stacking energy: -90.360 Base-Backbone interact. energy: -0.618 local terms energy: -96.736549 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -18.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -260.312579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.312579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.312579 (E_RNA) where: Base-Base interactions energy: -151.635 where: short stacking energy: -76.667 Base-Backbone interact. energy: -0.915 local terms energy: -107.762681 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -18.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -201.544948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.544948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.544948 (E_RNA) where: Base-Base interactions energy: -117.760 where: short stacking energy: -62.283 Base-Backbone interact. energy: -0.521 local terms energy: -83.263889 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -11.319 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: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -208.384230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.384230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.384230 (E_RNA) where: Base-Base interactions energy: -121.721 where: short stacking energy: -64.182 Base-Backbone interact. energy: -0.560 local terms energy: -86.103029 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -7.744 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: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -456.530993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.530993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.530993 (E_RNA) where: Base-Base interactions energy: -305.851 where: short stacking energy: -143.380 Base-Backbone interact. energy: 0.354 local terms energy: -151.034071 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -457.446984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.446984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.446984 (E_RNA) where: Base-Base interactions energy: -317.588 where: short stacking energy: -139.410 Base-Backbone interact. energy: -0.228 local terms energy: -139.630870 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -459.906420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.906420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.906420 (E_RNA) where: Base-Base interactions energy: -325.192 where: short stacking energy: -136.835 Base-Backbone interact. energy: -0.399 local terms energy: -134.315387 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -41.822 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: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -435.738761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.738761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.738761 (E_RNA) where: Base-Base interactions energy: -299.905 where: short stacking energy: -135.720 Base-Backbone interact. energy: -0.125 local terms energy: -135.708346 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -38.988 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: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -419.460942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.460942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.460942 (E_RNA) where: Base-Base interactions energy: -295.519 where: short stacking energy: -120.927 Base-Backbone interact. energy: -0.165 local terms energy: -123.776741 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -30.491 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: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -361.347094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.347094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.347094 (E_RNA) where: Base-Base interactions energy: -234.893 where: short stacking energy: -122.258 Base-Backbone interact. energy: 2.615 local terms energy: -129.069762 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -35.865 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: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -330.457869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.457869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.457869 (E_RNA) where: Base-Base interactions energy: -221.499 where: short stacking energy: -84.109 Base-Backbone interact. energy: -1.440 local terms energy: -107.518834 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -17.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -260.490484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.490484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.490484 (E_RNA) where: Base-Base interactions energy: -164.546 where: short stacking energy: -82.527 Base-Backbone interact. energy: -0.298 local terms energy: -95.646193 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -11.636 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: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -157.656871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.656871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.656871 (E_RNA) where: Base-Base interactions energy: -75.117 where: short stacking energy: -47.006 Base-Backbone interact. energy: -0.906 local terms energy: -81.634512 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -2.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -196.259522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.259522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.259522 (E_RNA) where: Base-Base interactions energy: -110.160 where: short stacking energy: -56.744 Base-Backbone interact. energy: -0.036 local terms energy: -86.064200 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -5.920 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: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -464.141712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.141712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.141712 (E_RNA) where: Base-Base interactions energy: -321.028 where: short stacking energy: -152.686 Base-Backbone interact. energy: -0.368 local terms energy: -142.745641 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -42.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -442.838192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.838192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.838192 (E_RNA) where: Base-Base interactions energy: -297.843 where: short stacking energy: -138.462 Base-Backbone interact. energy: -0.059 local terms energy: -144.936823 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -445.423656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.423656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.423656 (E_RNA) where: Base-Base interactions energy: -303.775 where: short stacking energy: -142.794 Base-Backbone interact. energy: -0.134 local terms energy: -141.514900 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -458.930402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.930402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.930402 (E_RNA) where: Base-Base interactions energy: -321.815 where: short stacking energy: -134.412 Base-Backbone interact. energy: -0.322 local terms energy: -136.793338 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -37.522 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: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -419.199694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.199694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.199694 (E_RNA) where: Base-Base interactions energy: -289.612 where: short stacking energy: -121.325 Base-Backbone interact. energy: -0.132 local terms energy: -129.455856 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -344.169232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.169232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.169232 (E_RNA) where: Base-Base interactions energy: -228.382 where: short stacking energy: -101.487 Base-Backbone interact. energy: -0.046 local terms energy: -115.741253 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -21.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -339.179824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.179824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.179824 (E_RNA) where: Base-Base interactions energy: -242.294 where: short stacking energy: -94.593 Base-Backbone interact. energy: 0.869 local terms energy: -97.754705 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -21.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -272.753052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.753052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.753052 (E_RNA) where: Base-Base interactions energy: -163.502 where: short stacking energy: -75.192 Base-Backbone interact. energy: -0.511 local terms energy: -108.739664 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -17.261 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: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -146.359117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.359117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.359117 (E_RNA) where: Base-Base interactions energy: -70.273 where: short stacking energy: -36.082 Base-Backbone interact. energy: -0.177 local terms energy: -75.908520 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: 4.684 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: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -156.743383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.743383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.743383 (E_RNA) where: Base-Base interactions energy: -74.122 where: short stacking energy: -44.589 Base-Backbone interact. energy: -0.277 local terms energy: -82.343765 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: 0.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -464.448803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.448803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.448803 (E_RNA) where: Base-Base interactions energy: -315.734 where: short stacking energy: -145.438 Base-Backbone interact. energy: -0.952 local terms energy: -147.762935 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -433.392306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.392306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.392306 (E_RNA) where: Base-Base interactions energy: -295.336 where: short stacking energy: -133.518 Base-Backbone interact. energy: -0.203 local terms energy: -137.853243 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -428.819205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.819205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.819205 (E_RNA) where: Base-Base interactions energy: -298.223 where: short stacking energy: -137.792 Base-Backbone interact. energy: -0.084 local terms energy: -130.512120 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -447.055273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.055273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.055273 (E_RNA) where: Base-Base interactions energy: -308.791 where: short stacking energy: -124.260 Base-Backbone interact. energy: -0.594 local terms energy: -137.670325 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -37.857 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: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -423.623217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.623217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.623217 (E_RNA) where: Base-Base interactions energy: -285.022 where: short stacking energy: -128.995 Base-Backbone interact. energy: -0.002 local terms energy: -138.598966 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -356.391939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.391939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.391939 (E_RNA) where: Base-Base interactions energy: -245.232 where: short stacking energy: -91.283 Base-Backbone interact. energy: -0.307 local terms energy: -110.852687 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -22.058 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: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -327.883329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.883329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.883329 (E_RNA) where: Base-Base interactions energy: -216.288 where: short stacking energy: -81.249 Base-Backbone interact. energy: -0.393 local terms energy: -111.202345 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -16.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -262.751698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.751698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.751698 (E_RNA) where: Base-Base interactions energy: -170.944 where: short stacking energy: -73.669 Base-Backbone interact. energy: -0.254 local terms energy: -91.554018 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -14.862 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: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -142.617368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.617368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.617368 (E_RNA) where: Base-Base interactions energy: -60.493 where: short stacking energy: -59.277 Base-Backbone interact. energy: -0.496 local terms energy: -81.628506 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -5.584 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: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -192.798517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.798517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.798517 (E_RNA) where: Base-Base interactions energy: -119.074 where: short stacking energy: -57.151 Base-Backbone interact. energy: -0.716 local terms energy: -73.008070 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -5.568 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -7.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -453.070962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.070962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.070962 (E_RNA) where: Base-Base interactions energy: -311.251 where: short stacking energy: -137.966 Base-Backbone interact. energy: -0.113 local terms energy: -141.707408 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -438.184312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.184312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.184312 (E_RNA) where: Base-Base interactions energy: -302.056 where: short stacking energy: -142.696 Base-Backbone interact. energy: -0.477 local terms energy: -135.650856 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -37.085 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: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -453.847357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.847357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.847357 (E_RNA) where: Base-Base interactions energy: -319.360 where: short stacking energy: -138.654 Base-Backbone interact. energy: -0.989 local terms energy: -133.498586 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -416.421234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.421234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.421234 (E_RNA) where: Base-Base interactions energy: -288.539 where: short stacking energy: -132.170 Base-Backbone interact. energy: -0.024 local terms energy: -127.858439 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -376.655013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.655013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.655013 (E_RNA) where: Base-Base interactions energy: -253.929 where: short stacking energy: -105.820 Base-Backbone interact. energy: -0.036 local terms energy: -122.689751 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -27.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -433.395142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.395142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.395142 (E_RNA) where: Base-Base interactions energy: -319.301 where: short stacking energy: -133.361 Base-Backbone interact. energy: -0.022 local terms energy: -114.071731 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -317.929279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.929279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.929279 (E_RNA) where: Base-Base interactions energy: -218.734 where: short stacking energy: -92.421 Base-Backbone interact. energy: -1.152 local terms energy: -98.043571 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -6.893 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: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -270.829498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.829498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.829498 (E_RNA) where: Base-Base interactions energy: -170.189 where: short stacking energy: -85.919 Base-Backbone interact. energy: 0.421 local terms energy: -101.061484 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -3.090 tors. eta vs tors. theta energy: -21.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -257.752447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.752447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.752447 (E_RNA) where: Base-Base interactions energy: -167.814 where: short stacking energy: -88.097 Base-Backbone interact. energy: -0.699 local terms energy: -89.239660 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -12.409 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: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -121.079559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.079559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.079559 (E_RNA) where: Base-Base interactions energy: -49.696 where: short stacking energy: -46.668 Base-Backbone interact. energy: -0.152 local terms energy: -71.231819 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -3.993 tors. eta vs tors. theta energy: -5.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -461.481449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.481449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.481449 (E_RNA) where: Base-Base interactions energy: -316.232 where: short stacking energy: -150.706 Base-Backbone interact. energy: -1.743 local terms energy: -143.505512 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -19.007 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: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -463.476662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.476662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.476662 (E_RNA) where: Base-Base interactions energy: -327.879 where: short stacking energy: -138.344 Base-Backbone interact. energy: -0.002 local terms energy: -135.595505 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -41.529 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: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -419.236919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.236919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.236919 (E_RNA) where: Base-Base interactions energy: -280.758 where: short stacking energy: -125.557 Base-Backbone interact. energy: -0.112 local terms energy: -138.366259 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -23.115 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: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -445.195344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.195344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.195344 (E_RNA) where: Base-Base interactions energy: -313.864 where: short stacking energy: -123.965 Base-Backbone interact. energy: -0.086 local terms energy: -131.245755 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -34.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -381.098906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.098906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.098906 (E_RNA) where: Base-Base interactions energy: -253.988 where: short stacking energy: -117.690 Base-Backbone interact. energy: -0.972 local terms energy: -126.139009 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -430.613842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.613842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.613842 (E_RNA) where: Base-Base interactions energy: -308.414 where: short stacking energy: -133.877 Base-Backbone interact. energy: -0.031 local terms energy: -122.168663 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -305.313442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.313442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.313442 (E_RNA) where: Base-Base interactions energy: -201.051 where: short stacking energy: -86.459 Base-Backbone interact. energy: -1.416 local terms energy: -102.846355 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -20.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -226.189048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.189048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.189048 (E_RNA) where: Base-Base interactions energy: -136.281 where: short stacking energy: -60.366 Base-Backbone interact. energy: -0.836 local terms energy: -89.072698 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -17.040 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: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -266.616792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.616792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.616792 (E_RNA) where: Base-Base interactions energy: -163.387 where: short stacking energy: -83.981 Base-Backbone interact. energy: -0.315 local terms energy: -102.915362 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -21.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -116.235201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.235201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.235201 (E_RNA) where: Base-Base interactions energy: -43.266 where: short stacking energy: -36.781 Base-Backbone interact. energy: -0.992 local terms energy: -71.977179 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: 7.819 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: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -473.445603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.445603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.445603 (E_RNA) where: Base-Base interactions energy: -325.522 where: short stacking energy: -138.813 Base-Backbone interact. energy: -0.333 local terms energy: -147.590411 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -41.733 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: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -455.105099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.105099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.105099 (E_RNA) where: Base-Base interactions energy: -311.750 where: short stacking energy: -144.217 Base-Backbone interact. energy: -0.847 local terms energy: -142.508015 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -41.119 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: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -466.152034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.152034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.152034 (E_RNA) where: Base-Base interactions energy: -326.078 where: short stacking energy: -134.413 Base-Backbone interact. energy: -0.019 local terms energy: -140.054480 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -432.306803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.306803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.306803 (E_RNA) where: Base-Base interactions energy: -293.829 where: short stacking energy: -132.364 Base-Backbone interact. energy: -0.080 local terms energy: -138.398539 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -438.539164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.539164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.539164 (E_RNA) where: Base-Base interactions energy: -309.462 where: short stacking energy: -127.891 Base-Backbone interact. energy: -0.030 local terms energy: -129.047067 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -33.429 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: 58 Temperature: 1.150000 Total energy: -380.865814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.865814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.865814 (E_RNA) where: Base-Base interactions energy: -259.473 where: short stacking energy: -125.642 Base-Backbone interact. energy: -0.742 local terms energy: -120.651182 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -31.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -282.225372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.225372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.225372 (E_RNA) where: Base-Base interactions energy: -186.103 where: short stacking energy: -81.809 Base-Backbone interact. energy: -0.485 local terms energy: -95.637703 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -15.875 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: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -253.654919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.654919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.654919 (E_RNA) where: Base-Base interactions energy: -162.641 where: short stacking energy: -72.785 Base-Backbone interact. energy: 0.009 local terms energy: -91.022135 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -11.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -234.902273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.902273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.902273 (E_RNA) where: Base-Base interactions energy: -142.175 where: short stacking energy: -78.815 Base-Backbone interact. energy: 0.644 local terms energy: -93.371686 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -16.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -143.735833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.735833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.735833 (E_RNA) where: Base-Base interactions energy: -70.013 where: short stacking energy: -44.769 Base-Backbone interact. energy: 0.227 local terms energy: -73.949114 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: 2.878 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: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -465.163932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.163932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.163932 (E_RNA) where: Base-Base interactions energy: -333.249 where: short stacking energy: -132.850 Base-Backbone interact. energy: -0.254 local terms energy: -131.660795 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -41.594 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: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -453.579918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.579918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.579918 (E_RNA) where: Base-Base interactions energy: -315.263 where: short stacking energy: -126.617 Base-Backbone interact. energy: -1.436 local terms energy: -136.880446 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -451.004048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.004048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.004048 (E_RNA) where: Base-Base interactions energy: -310.051 where: short stacking energy: -136.425 Base-Backbone interact. energy: -1.255 local terms energy: -139.697488 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -430.751379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.751379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.751379 (E_RNA) where: Base-Base interactions energy: -308.374 where: short stacking energy: -133.092 Base-Backbone interact. energy: -0.182 local terms energy: -122.195177 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -37.362 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: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -426.530787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.530787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.530787 (E_RNA) where: Base-Base interactions energy: -291.291 where: short stacking energy: -130.376 Base-Backbone interact. energy: -0.356 local terms energy: -134.884476 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -369.145584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.145584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.145584 (E_RNA) where: Base-Base interactions energy: -251.433 where: short stacking energy: -123.963 Base-Backbone interact. energy: -0.032 local terms energy: -117.680544 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -298.488783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.488783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.488783 (E_RNA) where: Base-Base interactions energy: -187.110 where: short stacking energy: -91.969 Base-Backbone interact. energy: -0.344 local terms energy: -111.034929 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -24.836 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: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -272.207992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.207992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.207992 (E_RNA) where: Base-Base interactions energy: -177.503 where: short stacking energy: -87.171 Base-Backbone interact. energy: -0.637 local terms energy: -94.067881 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -18.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -259.289476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.289476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.289476 (E_RNA) where: Base-Base interactions energy: -163.685 where: short stacking energy: -81.885 Base-Backbone interact. energy: -0.505 local terms energy: -95.100386 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -16.915 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: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -171.404840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.404840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.404840 (E_RNA) where: Base-Base interactions energy: -82.294 where: short stacking energy: -62.456 Base-Backbone interact. energy: -0.499 local terms energy: -88.611865 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -4.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -470.020932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.020932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.020932 (E_RNA) where: Base-Base interactions energy: -334.181 where: short stacking energy: -142.635 Base-Backbone interact. energy: -0.134 local terms energy: -135.705523 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -17.956 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: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -463.676939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.676939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.676939 (E_RNA) where: Base-Base interactions energy: -323.931 where: short stacking energy: -123.453 Base-Backbone interact. energy: -0.551 local terms energy: -139.195616 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -453.247224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.247224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.247224 (E_RNA) where: Base-Base interactions energy: -305.948 where: short stacking energy: -131.923 Base-Backbone interact. energy: -0.217 local terms energy: -147.081966 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -43.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -444.905116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.905116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.905116 (E_RNA) where: Base-Base interactions energy: -307.874 where: short stacking energy: -119.311 Base-Backbone interact. energy: -0.220 local terms energy: -136.811674 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -423.658082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.658082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.658082 (E_RNA) where: Base-Base interactions energy: -302.266 where: short stacking energy: -118.423 Base-Backbone interact. energy: -0.093 local terms energy: -121.299226 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -30.833 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: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -379.999866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.999866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.999866 (E_RNA) where: Base-Base interactions energy: -245.510 where: short stacking energy: -111.605 Base-Backbone interact. energy: -1.117 local terms energy: -133.372884 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -30.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -298.626676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.626676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.626676 (E_RNA) where: Base-Base interactions energy: -185.284 where: short stacking energy: -88.858 Base-Backbone interact. energy: 2.545 local terms energy: -115.887241 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -16.922 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: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -312.755851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.755851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.755851 (E_RNA) where: Base-Base interactions energy: -207.980 where: short stacking energy: -97.632 Base-Backbone interact. energy: 0.006 local terms energy: -104.781954 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -25.980 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: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -240.799704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.799704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.799704 (E_RNA) where: Base-Base interactions energy: -149.273 where: short stacking energy: -65.839 Base-Backbone interact. energy: -0.288 local terms energy: -91.238840 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -13.111 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: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -132.771222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.771222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.771222 (E_RNA) where: Base-Base interactions energy: -48.672 where: short stacking energy: -43.238 Base-Backbone interact. energy: -0.634 local terms energy: -83.464897 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -7.730 tors. eta vs tors. theta energy: -1.784 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: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -471.102128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.102128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.102128 (E_RNA) where: Base-Base interactions energy: -324.361 where: short stacking energy: -135.027 Base-Backbone interact. energy: -0.828 local terms energy: -145.913896 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -464.664735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.664735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.664735 (E_RNA) where: Base-Base interactions energy: -329.124 where: short stacking energy: -132.065 Base-Backbone interact. energy: -0.354 local terms energy: -135.187166 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -447.825815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.825815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.825815 (E_RNA) where: Base-Base interactions energy: -319.458 where: short stacking energy: -140.608 Base-Backbone interact. energy: 0.326 local terms energy: -128.693555 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -39.681 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: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -418.255956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.255956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.255956 (E_RNA) where: Base-Base interactions energy: -294.770 where: short stacking energy: -118.189 Base-Backbone interact. energy: -0.941 local terms energy: -122.544609 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -27.673 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: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -428.465648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.465648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.465648 (E_RNA) where: Base-Base interactions energy: -301.382 where: short stacking energy: -124.320 Base-Backbone interact. energy: -0.526 local terms energy: -126.558019 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -35.853 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: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -381.231627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.231627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.231627 (E_RNA) where: Base-Base interactions energy: -261.020 where: short stacking energy: -116.077 Base-Backbone interact. energy: -0.906 local terms energy: -119.306295 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -30.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -297.403384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.403384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.403384 (E_RNA) where: Base-Base interactions energy: -188.828 where: short stacking energy: -89.709 Base-Backbone interact. energy: -0.430 local terms energy: -108.145570 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -18.295 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: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -311.951643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.951643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.951643 (E_RNA) where: Base-Base interactions energy: -204.298 where: short stacking energy: -94.629 Base-Backbone interact. energy: 2.129 local terms energy: -109.782231 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -24.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -194.659592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.659592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.659592 (E_RNA) where: Base-Base interactions energy: -102.453 where: short stacking energy: -60.564 Base-Backbone interact. energy: -0.564 local terms energy: -91.642497 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -8.308 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: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -124.700350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.700350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.700350 (E_RNA) where: Base-Base interactions energy: -46.636 where: short stacking energy: -42.288 Base-Backbone interact. energy: -0.111 local terms energy: -77.953037 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -3.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -473.072923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.072923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.072923 (E_RNA) where: Base-Base interactions energy: -336.843 where: short stacking energy: -134.987 Base-Backbone interact. energy: -0.097 local terms energy: -136.133092 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -461.930328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.930328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.930328 (E_RNA) where: Base-Base interactions energy: -316.529 where: short stacking energy: -125.119 Base-Backbone interact. energy: 0.346 local terms energy: -145.747916 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -38.220 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: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -423.805410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.805410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.805410 (E_RNA) where: Base-Base interactions energy: -293.008 where: short stacking energy: -129.683 Base-Backbone interact. energy: -0.440 local terms energy: -130.357760 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -429.515729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.515729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.515729 (E_RNA) where: Base-Base interactions energy: -299.402 where: short stacking energy: -127.046 Base-Backbone interact. energy: -0.011 local terms energy: -130.102774 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -29.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -386.002671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.002671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.002671 (E_RNA) where: Base-Base interactions energy: -255.355 where: short stacking energy: -113.754 Base-Backbone interact. energy: -0.363 local terms energy: -130.284411 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -412.026972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.026972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.026972 (E_RNA) where: Base-Base interactions energy: -290.190 where: short stacking energy: -119.286 Base-Backbone interact. energy: -1.661 local terms energy: -120.175464 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -354.947106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.947106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.947106 (E_RNA) where: Base-Base interactions energy: -239.597 where: short stacking energy: -113.836 Base-Backbone interact. energy: -0.005 local terms energy: -115.345334 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -31.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -290.201788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.201788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.201788 (E_RNA) where: Base-Base interactions energy: -209.978 where: short stacking energy: -99.421 Base-Backbone interact. energy: -1.249 local terms energy: -78.974371 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -17.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -200.734475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.734475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.734475 (E_RNA) where: Base-Base interactions energy: -112.209 where: short stacking energy: -77.782 Base-Backbone interact. energy: -0.260 local terms energy: -88.265897 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -8.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -137.437790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.437790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.437790 (E_RNA) where: Base-Base interactions energy: -52.848 where: short stacking energy: -50.171 Base-Backbone interact. energy: -0.723 local terms energy: -83.866606 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -0.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -471.290466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.290466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.290466 (E_RNA) where: Base-Base interactions energy: -328.902 where: short stacking energy: -136.647 Base-Backbone interact. energy: 0.857 local terms energy: -143.245932 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -36.411 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: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -473.978352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.978352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.978352 (E_RNA) where: Base-Base interactions energy: -332.375 where: short stacking energy: -139.684 Base-Backbone interact. energy: -0.543 local terms energy: -141.060295 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -432.488280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.488280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.488280 (E_RNA) where: Base-Base interactions energy: -291.488 where: short stacking energy: -127.571 Base-Backbone interact. energy: -0.147 local terms energy: -140.852944 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -422.282734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.282734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.282734 (E_RNA) where: Base-Base interactions energy: -289.446 where: short stacking energy: -120.941 Base-Backbone interact. energy: -0.073 local terms energy: -132.763823 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -384.131825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.131825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.131825 (E_RNA) where: Base-Base interactions energy: -259.734 where: short stacking energy: -106.795 Base-Backbone interact. energy: -0.387 local terms energy: -124.010821 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -29.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -382.625805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.625805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.625805 (E_RNA) where: Base-Base interactions energy: -255.620 where: short stacking energy: -107.677 Base-Backbone interact. energy: 0.730 local terms energy: -127.736087 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -20.698 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: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -409.882661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.882661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.882661 (E_RNA) where: Base-Base interactions energy: -289.284 where: short stacking energy: -114.501 Base-Backbone interact. energy: -0.157 local terms energy: -120.441765 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -28.799 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: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -268.591152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.591152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.591152 (E_RNA) where: Base-Base interactions energy: -177.792 where: short stacking energy: -80.425 Base-Backbone interact. energy: -0.278 local terms energy: -90.521266 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -18.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -214.602926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.602926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.602926 (E_RNA) where: Base-Base interactions energy: -126.785 where: short stacking energy: -60.102 Base-Backbone interact. energy: -1.412 local terms energy: -86.405726 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -6.933 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: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -131.994751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.994751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.994751 (E_RNA) where: Base-Base interactions energy: -49.654 where: short stacking energy: -36.265 Base-Backbone interact. energy: -0.849 local terms energy: -81.491346 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: 0.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -475.879574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.879574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.879574 (E_RNA) where: Base-Base interactions energy: -334.626 where: short stacking energy: -135.288 Base-Backbone interact. energy: -1.101 local terms energy: -140.152733 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -471.344619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.344619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.344619 (E_RNA) where: Base-Base interactions energy: -336.584 where: short stacking energy: -138.705 Base-Backbone interact. energy: -0.640 local terms energy: -134.120658 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -442.223352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.223352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.223352 (E_RNA) where: Base-Base interactions energy: -308.948 where: short stacking energy: -132.962 Base-Backbone interact. energy: -0.041 local terms energy: -133.234223 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -17.069 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: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -435.741540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.741540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.741540 (E_RNA) where: Base-Base interactions energy: -302.520 where: short stacking energy: -128.135 Base-Backbone interact. energy: -0.027 local terms energy: -133.194550 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -389.767728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.767728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.767728 (E_RNA) where: Base-Base interactions energy: -257.220 where: short stacking energy: -114.214 Base-Backbone interact. energy: -0.524 local terms energy: -132.023963 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -37.343 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: 64 Temperature: 1.150000 Total energy: -359.558164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.558164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.558164 (E_RNA) where: Base-Base interactions energy: -239.904 where: short stacking energy: -105.380 Base-Backbone interact. energy: 3.179 local terms energy: -122.833340 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -419.033753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.033753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.033753 (E_RNA) where: Base-Base interactions energy: -289.786 where: short stacking energy: -118.764 Base-Backbone interact. energy: -0.525 local terms energy: -128.722936 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -232.117818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.117818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.117818 (E_RNA) where: Base-Base interactions energy: -134.480 where: short stacking energy: -59.710 Base-Backbone interact. energy: -0.758 local terms energy: -96.880254 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -10.061 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: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -222.928147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.928147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.928147 (E_RNA) where: Base-Base interactions energy: -136.657 where: short stacking energy: -71.467 Base-Backbone interact. energy: -1.351 local terms energy: -84.920739 where: bonds (distance) C4'-P energy: -11.584 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -14.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -127.284490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.284490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.284490 (E_RNA) where: Base-Base interactions energy: -45.350 where: short stacking energy: -41.045 Base-Backbone interact. energy: -0.792 local terms energy: -81.142119 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -6.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -475.456854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.456854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.456854 (E_RNA) where: Base-Base interactions energy: -330.055 where: short stacking energy: -133.887 Base-Backbone interact. energy: -0.648 local terms energy: -144.754646 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -466.669584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.669584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.669584 (E_RNA) where: Base-Base interactions energy: -322.777 where: short stacking energy: -141.264 Base-Backbone interact. energy: -0.034 local terms energy: -143.858343 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -434.836612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.836612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.836612 (E_RNA) where: Base-Base interactions energy: -309.978 where: short stacking energy: -122.426 Base-Backbone interact. energy: 2.673 local terms energy: -127.530774 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -34.403 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: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -428.949716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.949716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.949716 (E_RNA) where: Base-Base interactions energy: -306.435 where: short stacking energy: -132.423 Base-Backbone interact. energy: -0.008 local terms energy: -122.506980 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -352.094961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.094961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.094961 (E_RNA) where: Base-Base interactions energy: -233.518 where: short stacking energy: -108.862 Base-Backbone interact. energy: 0.025 local terms energy: -118.601708 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -26.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -425.974630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.974630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.974630 (E_RNA) where: Base-Base interactions energy: -302.951 where: short stacking energy: -124.828 Base-Backbone interact. energy: -0.463 local terms energy: -122.561094 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -31.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -354.797263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.797263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.797263 (E_RNA) where: Base-Base interactions energy: -236.744 where: short stacking energy: -100.463 Base-Backbone interact. energy: -0.496 local terms energy: -117.557274 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -30.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -268.440357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.440357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.440357 (E_RNA) where: Base-Base interactions energy: -183.085 where: short stacking energy: -81.398 Base-Backbone interact. energy: -0.752 local terms energy: -84.603343 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -11.403 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: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -204.273202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.273202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.273202 (E_RNA) where: Base-Base interactions energy: -119.141 where: short stacking energy: -64.073 Base-Backbone interact. energy: -0.404 local terms energy: -84.728094 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -11.691 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: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -138.783922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.783922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.783922 (E_RNA) where: Base-Base interactions energy: -59.998 where: short stacking energy: -54.297 Base-Backbone interact. energy: -0.601 local terms energy: -78.185416 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -12.978 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -4.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -471.286551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.286551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.286551 (E_RNA) where: Base-Base interactions energy: -335.811 where: short stacking energy: -141.790 Base-Backbone interact. energy: -0.071 local terms energy: -135.404942 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -466.182653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.182653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.182653 (E_RNA) where: Base-Base interactions energy: -328.596 where: short stacking energy: -132.734 Base-Backbone interact. energy: -0.110 local terms energy: -137.476743 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -441.476433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.476433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.476433 (E_RNA) where: Base-Base interactions energy: -293.377 where: short stacking energy: -137.118 Base-Backbone interact. energy: -0.916 local terms energy: -147.183699 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -430.111886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.111886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.111886 (E_RNA) where: Base-Base interactions energy: -299.524 where: short stacking energy: -127.746 Base-Backbone interact. energy: 0.872 local terms energy: -131.460512 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -29.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -443.567886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.567886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.567886 (E_RNA) where: Base-Base interactions energy: -316.691 where: short stacking energy: -133.135 Base-Backbone interact. energy: -0.265 local terms energy: -126.612103 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -39.639 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: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -382.179217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.179217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.179217 (E_RNA) where: Base-Base interactions energy: -265.231 where: short stacking energy: -116.017 Base-Backbone interact. energy: -0.772 local terms energy: -116.175561 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -33.576 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: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -359.213569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.213569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.213569 (E_RNA) where: Base-Base interactions energy: -244.247 where: short stacking energy: -104.340 Base-Backbone interact. energy: -0.067 local terms energy: -114.900153 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -29.416 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: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -260.517084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.517084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.517084 (E_RNA) where: Base-Base interactions energy: -149.322 where: short stacking energy: -72.383 Base-Backbone interact. energy: 4.291 local terms energy: -115.485907 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -17.965 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: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -139.556299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.556299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.556299 (E_RNA) where: Base-Base interactions energy: -62.512 where: short stacking energy: -34.579 Base-Backbone interact. energy: -0.650 local terms energy: -76.394873 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -4.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -217.939407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.939407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.939407 (E_RNA) where: Base-Base interactions energy: -116.193 where: short stacking energy: -55.001 Base-Backbone interact. energy: -0.100 local terms energy: -101.645637 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -11.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -471.829390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.829390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.829390 (E_RNA) where: Base-Base interactions energy: -339.864 where: short stacking energy: -125.984 Base-Backbone interact. energy: -1.428 local terms energy: -130.537402 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -455.628091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.628091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.628091 (E_RNA) where: Base-Base interactions energy: -318.495 where: short stacking energy: -141.986 Base-Backbone interact. energy: -0.001 local terms energy: -137.132366 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -21.648 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: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -466.057409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.057409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.057409 (E_RNA) where: Base-Base interactions energy: -319.156 where: short stacking energy: -133.076 Base-Backbone interact. energy: -0.599 local terms energy: -146.301661 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -437.694117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.694117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.694117 (E_RNA) where: Base-Base interactions energy: -313.781 where: short stacking energy: -138.223 Base-Backbone interact. energy: -0.177 local terms energy: -123.736467 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -15.006 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: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -415.209812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.209812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.209812 (E_RNA) where: Base-Base interactions energy: -300.316 where: short stacking energy: -121.862 Base-Backbone interact. energy: -0.101 local terms energy: -114.792698 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -31.593 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: 67 Temperature: 1.150000 Total energy: -373.623325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.623325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.623325 (E_RNA) where: Base-Base interactions energy: -246.367 where: short stacking energy: -100.199 Base-Backbone interact. energy: -0.019 local terms energy: -127.237666 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -27.202 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: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -360.777888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.777888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.777888 (E_RNA) where: Base-Base interactions energy: -243.472 where: short stacking energy: -107.238 Base-Backbone interact. energy: -1.586 local terms energy: -115.719419 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -27.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -265.038263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.038263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.038263 (E_RNA) where: Base-Base interactions energy: -165.346 where: short stacking energy: -76.285 Base-Backbone interact. energy: -0.115 local terms energy: -99.577302 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -19.259 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: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -142.242285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.242285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.242285 (E_RNA) where: Base-Base interactions energy: -58.352 where: short stacking energy: -52.821 Base-Backbone interact. energy: 0.109 local terms energy: -83.999321 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -8.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -238.950221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.950221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.950221 (E_RNA) where: Base-Base interactions energy: -151.891 where: short stacking energy: -79.952 Base-Backbone interact. energy: -0.706 local terms energy: -86.353331 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -14.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -482.055054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.055054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.055054 (E_RNA) where: Base-Base interactions energy: -341.996 where: short stacking energy: -138.045 Base-Backbone interact. energy: -0.018 local terms energy: -140.041050 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -449.163937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.163937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.163937 (E_RNA) where: Base-Base interactions energy: -312.217 where: short stacking energy: -141.901 Base-Backbone interact. energy: -0.701 local terms energy: -136.245254 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -462.792415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.792415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.792415 (E_RNA) where: Base-Base interactions energy: -327.601 where: short stacking energy: -132.150 Base-Backbone interact. energy: -0.003 local terms energy: -135.188573 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -435.190454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.190454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.190454 (E_RNA) where: Base-Base interactions energy: -297.970 where: short stacking energy: -124.488 Base-Backbone interact. energy: -0.080 local terms energy: -137.140518 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -417.015393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.015393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.015393 (E_RNA) where: Base-Base interactions energy: -305.780 where: short stacking energy: -128.496 Base-Backbone interact. energy: -0.677 local terms energy: -110.558003 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -29.030 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: 68 Temperature: 1.150000 Total energy: -370.071767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.071767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.071767 (E_RNA) where: Base-Base interactions energy: -251.557 where: short stacking energy: -114.358 Base-Backbone interact. energy: -0.106 local terms energy: -118.408119 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -16.224 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: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -346.562191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.562191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.562191 (E_RNA) where: Base-Base interactions energy: -233.236 where: short stacking energy: -99.566 Base-Backbone interact. energy: -0.562 local terms energy: -112.764606 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -23.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -243.691715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.691715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.691715 (E_RNA) where: Base-Base interactions energy: -136.899 where: short stacking energy: -73.330 Base-Backbone interact. energy: -0.028 local terms energy: -106.764519 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -15.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -212.848506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.848506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.848506 (E_RNA) where: Base-Base interactions energy: -126.856 where: short stacking energy: -59.251 Base-Backbone interact. energy: -0.279 local terms energy: -85.712880 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -7.578 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: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -120.993255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.993255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.993255 (E_RNA) where: Base-Base interactions energy: -46.919 where: short stacking energy: -38.369 Base-Backbone interact. energy: -0.392 local terms energy: -73.682026 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -6.993 tors. eta vs tors. theta energy: -1.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -478.641155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.641155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.641155 (E_RNA) where: Base-Base interactions energy: -336.901 where: short stacking energy: -135.338 Base-Backbone interact. energy: -1.300 local terms energy: -140.440233 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -465.047775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.047775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.047775 (E_RNA) where: Base-Base interactions energy: -334.585 where: short stacking energy: -147.293 Base-Backbone interact. energy: 0.252 local terms energy: -130.715522 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -444.509120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.509120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.509120 (E_RNA) where: Base-Base interactions energy: -309.576 where: short stacking energy: -138.646 Base-Backbone interact. energy: -0.982 local terms energy: -133.951186 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -37.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -438.012916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.012916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.012916 (E_RNA) where: Base-Base interactions energy: -303.722 where: short stacking energy: -120.779 Base-Backbone interact. energy: -0.216 local terms energy: -134.074616 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -426.011790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.011790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.011790 (E_RNA) where: Base-Base interactions energy: -299.736 where: short stacking energy: -125.235 Base-Backbone interact. energy: -0.241 local terms energy: -126.035235 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -32.925 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: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -356.423563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.423563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.423563 (E_RNA) where: Base-Base interactions energy: -239.561 where: short stacking energy: -112.494 Base-Backbone interact. energy: -0.083 local terms energy: -116.779636 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -25.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -360.640676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.640676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.640676 (E_RNA) where: Base-Base interactions energy: -254.638 where: short stacking energy: -109.215 Base-Backbone interact. energy: -0.483 local terms energy: -105.519936 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -21.469 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: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -270.724502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.724502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.724502 (E_RNA) where: Base-Base interactions energy: -152.551 where: short stacking energy: -90.605 Base-Backbone interact. energy: -0.172 local terms energy: -118.001496 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -20.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -213.948220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.948220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.948220 (E_RNA) where: Base-Base interactions energy: -118.299 where: short stacking energy: -66.529 Base-Backbone interact. energy: 1.606 local terms energy: -97.255013 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -8.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -142.724059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.724059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.724059 (E_RNA) where: Base-Base interactions energy: -53.107 where: short stacking energy: -47.947 Base-Backbone interact. energy: -0.664 local terms energy: -88.953249 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -9.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -481.376602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.376602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.376602 (E_RNA) where: Base-Base interactions energy: -345.163 where: short stacking energy: -145.699 Base-Backbone interact. energy: -0.705 local terms energy: -135.508821 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -474.325689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.325689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.325689 (E_RNA) where: Base-Base interactions energy: -337.650 where: short stacking energy: -138.750 Base-Backbone interact. energy: -0.134 local terms energy: -136.541279 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -435.266082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.266082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.266082 (E_RNA) where: Base-Base interactions energy: -306.521 where: short stacking energy: -134.571 Base-Backbone interact. energy: -0.258 local terms energy: -128.487300 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -435.164553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.164553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.164553 (E_RNA) where: Base-Base interactions energy: -315.734 where: short stacking energy: -140.793 Base-Backbone interact. energy: -0.012 local terms energy: -119.418921 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -413.004338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.004338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.004338 (E_RNA) where: Base-Base interactions energy: -297.566 where: short stacking energy: -122.541 Base-Backbone interact. energy: -0.045 local terms energy: -115.393765 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -349.983467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.983467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.983467 (E_RNA) where: Base-Base interactions energy: -243.242 where: short stacking energy: -97.567 Base-Backbone interact. energy: -0.336 local terms energy: -106.405319 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -346.010739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.010739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.010739 (E_RNA) where: Base-Base interactions energy: -231.883 where: short stacking energy: -96.168 Base-Backbone interact. energy: 4.806 local terms energy: -118.933264 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -25.186 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: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -248.254247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.254247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.254247 (E_RNA) where: Base-Base interactions energy: -148.599 where: short stacking energy: -66.915 Base-Backbone interact. energy: -0.249 local terms energy: -99.405999 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -8.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -209.232576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.232576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.232576 (E_RNA) where: Base-Base interactions energy: -120.730 where: short stacking energy: -65.078 Base-Backbone interact. energy: -0.249 local terms energy: -88.254227 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -5.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -155.025565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.025565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.025565 (E_RNA) where: Base-Base interactions energy: -79.175 where: short stacking energy: -48.979 Base-Backbone interact. energy: -0.222 local terms energy: -75.628451 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -6.167 tors. eta vs tors. theta energy: -3.676 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: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -480.835099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.835099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.835099 (E_RNA) where: Base-Base interactions energy: -340.129 where: short stacking energy: -138.568 Base-Backbone interact. energy: -0.899 local terms energy: -139.807644 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -474.705011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.705011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.705011 (E_RNA) where: Base-Base interactions energy: -341.499 where: short stacking energy: -135.587 Base-Backbone interact. energy: -0.226 local terms energy: -132.979728 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -423.282135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.282135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.282135 (E_RNA) where: Base-Base interactions energy: -287.513 where: short stacking energy: -133.832 Base-Backbone interact. energy: -0.928 local terms energy: -134.841207 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -23.903 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: 71 Temperature: 1.050000 Total energy: -439.380140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.380140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.380140 (E_RNA) where: Base-Base interactions energy: -322.733 where: short stacking energy: -139.231 Base-Backbone interact. energy: -0.077 local terms energy: -116.570120 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -428.053398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.053398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.053398 (E_RNA) where: Base-Base interactions energy: -299.300 where: short stacking energy: -124.512 Base-Backbone interact. energy: -0.694 local terms energy: -128.058545 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -358.095359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.095359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.095359 (E_RNA) where: Base-Base interactions energy: -241.291 where: short stacking energy: -108.935 Base-Backbone interact. energy: 0.303 local terms energy: -117.107638 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -23.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -350.810684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.810684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.810684 (E_RNA) where: Base-Base interactions energy: -232.772 where: short stacking energy: -91.666 Base-Backbone interact. energy: -0.214 local terms energy: -117.824794 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -23.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -297.331135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.331135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.331135 (E_RNA) where: Base-Base interactions energy: -190.717 where: short stacking energy: -87.843 Base-Backbone interact. energy: -0.241 local terms energy: -106.372649 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -18.187 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: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -175.469013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.469013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.469013 (E_RNA) where: Base-Base interactions energy: -95.989 where: short stacking energy: -39.320 Base-Backbone interact. energy: -1.006 local terms energy: -78.474301 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: 5.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -170.250143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.250143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.250143 (E_RNA) where: Base-Base interactions energy: -85.330 where: short stacking energy: -58.051 Base-Backbone interact. energy: -1.221 local terms energy: -83.699501 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -9.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -477.786785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.786785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.786785 (E_RNA) where: Base-Base interactions energy: -334.879 where: short stacking energy: -138.006 Base-Backbone interact. energy: -0.380 local terms energy: -142.527425 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -478.006894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.006894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.006894 (E_RNA) where: Base-Base interactions energy: -338.602 where: short stacking energy: -141.441 Base-Backbone interact. energy: -0.130 local terms energy: -139.274514 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -19.358 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: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -453.647473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.647473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.647473 (E_RNA) where: Base-Base interactions energy: -318.359 where: short stacking energy: -140.622 Base-Backbone interact. energy: -0.174 local terms energy: -135.114438 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -414.568025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.568025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.568025 (E_RNA) where: Base-Base interactions energy: -281.516 where: short stacking energy: -120.723 Base-Backbone interact. energy: -0.679 local terms energy: -132.373177 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -18.598 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: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -419.308278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.308278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.308278 (E_RNA) where: Base-Base interactions energy: -289.233 where: short stacking energy: -119.737 Base-Backbone interact. energy: -0.071 local terms energy: -130.004771 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -33.098 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: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -376.620716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.620716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.620716 (E_RNA) where: Base-Base interactions energy: -247.129 where: short stacking energy: -116.259 Base-Backbone interact. energy: -0.825 local terms energy: -128.666732 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -19.097 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: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -354.143905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.143905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.143905 (E_RNA) where: Base-Base interactions energy: -232.503 where: short stacking energy: -96.044 Base-Backbone interact. energy: -0.273 local terms energy: -121.367833 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -17.379 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: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -278.285486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.285486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.285486 (E_RNA) where: Base-Base interactions energy: -169.418 where: short stacking energy: -89.617 Base-Backbone interact. energy: -0.269 local terms energy: -108.599097 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -27.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -169.665677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.665677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.665677 (E_RNA) where: Base-Base interactions energy: -80.143 where: short stacking energy: -47.190 Base-Backbone interact. energy: -0.405 local terms energy: -89.117332 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -6.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -173.111861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.111861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.111861 (E_RNA) where: Base-Base interactions energy: -86.119 where: short stacking energy: -49.022 Base-Backbone interact. energy: -0.803 local terms energy: -86.190300 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -2.418 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: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -480.200825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.200825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.200825 (E_RNA) where: Base-Base interactions energy: -339.267 where: short stacking energy: -140.217 Base-Backbone interact. energy: 0.372 local terms energy: -141.306398 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -464.076225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.076225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.076225 (E_RNA) where: Base-Base interactions energy: -324.906 where: short stacking energy: -126.325 Base-Backbone interact. energy: -0.078 local terms energy: -139.092986 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -455.915012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.915012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.915012 (E_RNA) where: Base-Base interactions energy: -321.467 where: short stacking energy: -138.965 Base-Backbone interact. energy: -0.026 local terms energy: -134.422270 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -431.001519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.001519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.001519 (E_RNA) where: Base-Base interactions energy: -298.890 where: short stacking energy: -128.055 Base-Backbone interact. energy: -0.173 local terms energy: -131.937851 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -40.070 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: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -405.734389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.734389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.734389 (E_RNA) where: Base-Base interactions energy: -286.382 where: short stacking energy: -129.049 Base-Backbone interact. energy: -0.344 local terms energy: -119.008796 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -30.815 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: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -393.966250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.966250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.966250 (E_RNA) where: Base-Base interactions energy: -255.695 where: short stacking energy: -126.665 Base-Backbone interact. energy: -0.444 local terms energy: -137.827234 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -358.260094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.260094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.260094 (E_RNA) where: Base-Base interactions energy: -249.535 where: short stacking energy: -116.598 Base-Backbone interact. energy: 0.205 local terms energy: -108.929901 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -258.646274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.646274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.646274 (E_RNA) where: Base-Base interactions energy: -160.471 where: short stacking energy: -83.691 Base-Backbone interact. energy: -0.332 local terms energy: -97.843473 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -19.416 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: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -129.400807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.400807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.400807 (E_RNA) where: Base-Base interactions energy: -55.394 where: short stacking energy: -55.076 Base-Backbone interact. energy: 0.350 local terms energy: -74.356288 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -1.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -174.334708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.334708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.334708 (E_RNA) where: Base-Base interactions energy: -93.908 where: short stacking energy: -53.336 Base-Backbone interact. energy: -1.009 local terms energy: -79.416984 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -476.386750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.386750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.386750 (E_RNA) where: Base-Base interactions energy: -326.142 where: short stacking energy: -136.403 Base-Backbone interact. energy: -1.765 local terms energy: -148.479947 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -37.910 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: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -476.992103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.992103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.992103 (E_RNA) where: Base-Base interactions energy: -339.200 where: short stacking energy: -140.314 Base-Backbone interact. energy: -0.248 local terms energy: -137.544313 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -450.311392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.311392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.311392 (E_RNA) where: Base-Base interactions energy: -325.348 where: short stacking energy: -142.457 Base-Backbone interact. energy: -0.039 local terms energy: -124.924968 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -40.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -445.142301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.142301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.142301 (E_RNA) where: Base-Base interactions energy: -324.721 where: short stacking energy: -127.546 Base-Backbone interact. energy: -0.055 local terms energy: -120.365682 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -35.090 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: 74 Temperature: 1.100000 Total energy: -385.388896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.388896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.388896 (E_RNA) where: Base-Base interactions energy: -260.871 where: short stacking energy: -131.100 Base-Backbone interact. energy: -0.107 local terms energy: -124.410167 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -377.188700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.188700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.188700 (E_RNA) where: Base-Base interactions energy: -256.391 where: short stacking energy: -107.019 Base-Backbone interact. energy: -0.342 local terms energy: -120.456310 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -26.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -362.346451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.346451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.346451 (E_RNA) where: Base-Base interactions energy: -245.070 where: short stacking energy: -114.264 Base-Backbone interact. energy: -0.342 local terms energy: -116.934306 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -267.779254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.779254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.779254 (E_RNA) where: Base-Base interactions energy: -160.867 where: short stacking energy: -87.181 Base-Backbone interact. energy: 0.079 local terms energy: -106.991622 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -14.924 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: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -137.289665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.289665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.289665 (E_RNA) where: Base-Base interactions energy: -57.415 where: short stacking energy: -48.829 Base-Backbone interact. energy: -0.508 local terms energy: -79.366454 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -123.242010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.242010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.242010 (E_RNA) where: Base-Base interactions energy: -40.452 where: short stacking energy: -34.359 Base-Backbone interact. energy: -0.314 local terms energy: -82.475714 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -4.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -472.092155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.092155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.092155 (E_RNA) where: Base-Base interactions energy: -328.794 where: short stacking energy: -130.514 Base-Backbone interact. energy: -0.070 local terms energy: -143.228646 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -469.674174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.674174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.674174 (E_RNA) where: Base-Base interactions energy: -329.672 where: short stacking energy: -134.744 Base-Backbone interact. energy: -0.198 local terms energy: -139.804164 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -442.997323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.997323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.997323 (E_RNA) where: Base-Base interactions energy: -307.097 where: short stacking energy: -134.345 Base-Backbone interact. energy: 0.669 local terms energy: -136.569852 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -439.473737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.473737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.473737 (E_RNA) where: Base-Base interactions energy: -306.861 where: short stacking energy: -123.394 Base-Backbone interact. energy: -0.458 local terms energy: -132.154137 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -34.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -379.916745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.916745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.916745 (E_RNA) where: Base-Base interactions energy: -254.459 where: short stacking energy: -114.870 Base-Backbone interact. energy: -0.779 local terms energy: -124.679172 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -391.230728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.230728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.230728 (E_RNA) where: Base-Base interactions energy: -259.597 where: short stacking energy: -114.922 Base-Backbone interact. energy: 0.596 local terms energy: -132.229186 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -29.304 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: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -368.716344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.716344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.716344 (E_RNA) where: Base-Base interactions energy: -255.715 where: short stacking energy: -110.908 Base-Backbone interact. energy: -0.143 local terms energy: -112.858160 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -265.908288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.908288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.908288 (E_RNA) where: Base-Base interactions energy: -167.078 where: short stacking energy: -82.388 Base-Backbone interact. energy: -0.395 local terms energy: -98.435084 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -17.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -141.746183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.746183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.746183 (E_RNA) where: Base-Base interactions energy: -48.568 where: short stacking energy: -35.324 Base-Backbone interact. energy: 0.226 local terms energy: -93.404339 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -0.598 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: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -137.941525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.941525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.941525 (E_RNA) where: Base-Base interactions energy: -54.874 where: short stacking energy: -50.141 Base-Backbone interact. energy: -0.712 local terms energy: -82.355354 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -3.357 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: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -473.681233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.681233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.681233 (E_RNA) where: Base-Base interactions energy: -336.526 where: short stacking energy: -137.609 Base-Backbone interact. energy: -0.291 local terms energy: -136.863876 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -467.773069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.773069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.773069 (E_RNA) where: Base-Base interactions energy: -333.183 where: short stacking energy: -134.971 Base-Backbone interact. energy: -0.475 local terms energy: -134.115229 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -445.029559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.029559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.029559 (E_RNA) where: Base-Base interactions energy: -313.012 where: short stacking energy: -126.742 Base-Backbone interact. energy: -0.562 local terms energy: -131.455158 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -31.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -439.424506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.424506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.424506 (E_RNA) where: Base-Base interactions energy: -303.760 where: short stacking energy: -127.857 Base-Backbone interact. energy: -0.056 local terms energy: -135.607935 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -34.945 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: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -385.320534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.320534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.320534 (E_RNA) where: Base-Base interactions energy: -264.622 where: short stacking energy: -122.172 Base-Backbone interact. energy: -0.284 local terms energy: -120.414150 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -33.927 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: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -371.621950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.621950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.621950 (E_RNA) where: Base-Base interactions energy: -258.298 where: short stacking energy: -113.788 Base-Backbone interact. energy: -0.326 local terms energy: -112.997585 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -365.058794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.058794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.058794 (E_RNA) where: Base-Base interactions energy: -255.377 where: short stacking energy: -113.139 Base-Backbone interact. energy: 0.087 local terms energy: -109.768583 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -26.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -258.112106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.112106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.112106 (E_RNA) where: Base-Base interactions energy: -167.883 where: short stacking energy: -87.304 Base-Backbone interact. energy: -1.258 local terms energy: -88.971698 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -18.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -167.107766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.107766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.107766 (E_RNA) where: Base-Base interactions energy: -76.521 where: short stacking energy: -55.156 Base-Backbone interact. energy: 1.452 local terms energy: -92.038936 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -8.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -142.290016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.290016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.290016 (E_RNA) where: Base-Base interactions energy: -68.604 where: short stacking energy: -36.951 Base-Backbone interact. energy: 0.092 local terms energy: -73.777902 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -1.966 tors. eta vs tors. theta energy: -6.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -470.719148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.719148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.719148 (E_RNA) where: Base-Base interactions energy: -336.981 where: short stacking energy: -140.874 Base-Backbone interact. energy: -0.032 local terms energy: -133.706495 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -468.033643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.033643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.033643 (E_RNA) where: Base-Base interactions energy: -332.884 where: short stacking energy: -138.225 Base-Backbone interact. energy: -0.017 local terms energy: -135.132810 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -439.048994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.048994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.048994 (E_RNA) where: Base-Base interactions energy: -305.150 where: short stacking energy: -131.653 Base-Backbone interact. energy: -1.317 local terms energy: -132.581503 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -23.164 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: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -440.815121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.815121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.815121 (E_RNA) where: Base-Base interactions energy: -311.925 where: short stacking energy: -126.532 Base-Backbone interact. energy: -1.405 local terms energy: -127.484862 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -32.426 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: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -382.302485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.302485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.302485 (E_RNA) where: Base-Base interactions energy: -265.969 where: short stacking energy: -121.996 Base-Backbone interact. energy: -1.315 local terms energy: -115.018305 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -30.740 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: 77 Temperature: 1.150000 Total energy: -372.854755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.854755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.854755 (E_RNA) where: Base-Base interactions energy: -254.970 where: short stacking energy: -116.078 Base-Backbone interact. energy: -0.141 local terms energy: -117.743193 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -369.306206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.306206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.306206 (E_RNA) where: Base-Base interactions energy: -253.712 where: short stacking energy: -112.926 Base-Backbone interact. energy: -0.441 local terms energy: -115.153023 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -30.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -266.980819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.980819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.980819 (E_RNA) where: Base-Base interactions energy: -160.399 where: short stacking energy: -80.796 Base-Backbone interact. energy: -0.836 local terms energy: -105.745902 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -18.471 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: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -182.805899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.805899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.805899 (E_RNA) where: Base-Base interactions energy: -95.149 where: short stacking energy: -61.617 Base-Backbone interact. energy: -0.818 local terms energy: -86.838635 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -8.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -171.192874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.192874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.192874 (E_RNA) where: Base-Base interactions energy: -82.707 where: short stacking energy: -42.942 Base-Backbone interact. energy: -0.579 local terms energy: -87.907214 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: 1.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -480.196593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.196593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.196593 (E_RNA) where: Base-Base interactions energy: -341.250 where: short stacking energy: -138.413 Base-Backbone interact. energy: -0.289 local terms energy: -138.657902 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -470.362662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.362662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.362662 (E_RNA) where: Base-Base interactions energy: -329.453 where: short stacking energy: -131.616 Base-Backbone interact. energy: -0.282 local terms energy: -140.628112 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -38.800 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: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -447.335838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.335838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.335838 (E_RNA) where: Base-Base interactions energy: -310.421 where: short stacking energy: -134.977 Base-Backbone interact. energy: -0.025 local terms energy: -136.890358 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -427.562751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.562751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.562751 (E_RNA) where: Base-Base interactions energy: -296.401 where: short stacking energy: -118.508 Base-Backbone interact. energy: -0.219 local terms energy: -130.942287 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -381.906912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.906912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.906912 (E_RNA) where: Base-Base interactions energy: -250.999 where: short stacking energy: -113.531 Base-Backbone interact. energy: -1.386 local terms energy: -129.521793 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -31.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -362.653026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.653026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.653026 (E_RNA) where: Base-Base interactions energy: -247.912 where: short stacking energy: -109.192 Base-Backbone interact. energy: -0.242 local terms energy: -114.499426 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -27.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -265.178275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.178275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.178275 (E_RNA) where: Base-Base interactions energy: -163.865 where: short stacking energy: -85.949 Base-Backbone interact. energy: -0.060 local terms energy: -101.253947 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -17.410 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: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -352.629926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.629926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.629926 (E_RNA) where: Base-Base interactions energy: -240.411 where: short stacking energy: -104.633 Base-Backbone interact. energy: -0.110 local terms energy: -112.109596 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -25.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -185.412392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.412392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.412392 (E_RNA) where: Base-Base interactions energy: -104.682 where: short stacking energy: -64.145 Base-Backbone interact. energy: 0.197 local terms energy: -80.926805 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -8.851 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: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -149.660734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.660734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.660734 (E_RNA) where: Base-Base interactions energy: -75.741 where: short stacking energy: -39.260 Base-Backbone interact. energy: -0.826 local terms energy: -73.093108 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: 1.240 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: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -484.748733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.748733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.748733 (E_RNA) where: Base-Base interactions energy: -343.879 where: short stacking energy: -145.609 Base-Backbone interact. energy: -0.918 local terms energy: -139.952360 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -39.795 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: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -467.042554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.042554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.042554 (E_RNA) where: Base-Base interactions energy: -321.857 where: short stacking energy: -133.035 Base-Backbone interact. energy: -0.927 local terms energy: -144.258446 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -435.253187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.253187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.253187 (E_RNA) where: Base-Base interactions energy: -311.478 where: short stacking energy: -133.367 Base-Backbone interact. energy: -0.312 local terms energy: -123.462422 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -20.284 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: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -430.767452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.767452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.767452 (E_RNA) where: Base-Base interactions energy: -299.089 where: short stacking energy: -130.307 Base-Backbone interact. energy: -0.274 local terms energy: -131.404781 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -33.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -401.259237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.259237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.259237 (E_RNA) where: Base-Base interactions energy: -285.324 where: short stacking energy: -128.109 Base-Backbone interact. energy: -0.070 local terms energy: -115.865444 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -362.180115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.180115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.180115 (E_RNA) where: Base-Base interactions energy: -252.734 where: short stacking energy: -114.144 Base-Backbone interact. energy: -0.195 local terms energy: -109.250341 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -26.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -291.441248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.441248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.441248 (E_RNA) where: Base-Base interactions energy: -180.303 where: short stacking energy: -93.315 Base-Backbone interact. energy: 0.347 local terms energy: -111.485826 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -16.842 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: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -349.066042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.066042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.066042 (E_RNA) where: Base-Base interactions energy: -238.495 where: short stacking energy: -94.905 Base-Backbone interact. energy: -1.597 local terms energy: -108.974432 where: bonds (distance) C4'-P energy: -11.702 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -23.891 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: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -168.452131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.452131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.452131 (E_RNA) where: Base-Base interactions energy: -89.951 where: short stacking energy: -53.727 Base-Backbone interact. energy: 1.898 local terms energy: -80.399577 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -6.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -162.989764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.989764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.989764 (E_RNA) where: Base-Base interactions energy: -72.461 where: short stacking energy: -41.710 Base-Backbone interact. energy: -1.395 local terms energy: -89.133863 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -0.930 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: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -473.851929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.851929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.851929 (E_RNA) where: Base-Base interactions energy: -331.891 where: short stacking energy: -138.078 Base-Backbone interact. energy: -1.385 local terms energy: -140.575632 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -22.695 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: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -464.084882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.084882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.084882 (E_RNA) where: Base-Base interactions energy: -331.678 where: short stacking energy: -135.435 Base-Backbone interact. energy: -0.399 local terms energy: -132.007801 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -451.462096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.462096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.462096 (E_RNA) where: Base-Base interactions energy: -313.523 where: short stacking energy: -133.317 Base-Backbone interact. energy: -0.087 local terms energy: -137.851953 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -34.690 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: 80 Temperature: 1.050000 Total energy: -422.154628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.154628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.154628 (E_RNA) where: Base-Base interactions energy: -290.050 where: short stacking energy: -122.757 Base-Backbone interact. energy: -1.302 local terms energy: -130.803127 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -18.723 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: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -400.918552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.918552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.918552 (E_RNA) where: Base-Base interactions energy: -271.125 where: short stacking energy: -112.191 Base-Backbone interact. energy: -0.037 local terms energy: -129.755868 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -365.448757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.448757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.448757 (E_RNA) where: Base-Base interactions energy: -246.457 where: short stacking energy: -108.292 Base-Backbone interact. energy: -1.086 local terms energy: -117.905782 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -24.062 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: 80 Temperature: 1.200000 Total energy: -355.292376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.292376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.292376 (E_RNA) where: Base-Base interactions energy: -230.736 where: short stacking energy: -98.300 Base-Backbone interact. energy: -1.669 local terms energy: -122.887249 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -24.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -258.099228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.099228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.099228 (E_RNA) where: Base-Base interactions energy: -158.673 where: short stacking energy: -77.833 Base-Backbone interact. energy: -1.622 local terms energy: -97.804287 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -12.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -222.923693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.923693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.923693 (E_RNA) where: Base-Base interactions energy: -122.755 where: short stacking energy: -64.815 Base-Backbone interact. energy: -0.481 local terms energy: -99.687447 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -9.440 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: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -128.743710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.743710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.743710 (E_RNA) where: Base-Base interactions energy: -57.028 where: short stacking energy: -52.668 Base-Backbone interact. energy: 4.314 local terms energy: -76.030143 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -13.000 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -1.041 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: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -465.855915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.855915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.855915 (E_RNA) where: Base-Base interactions energy: -327.283 where: short stacking energy: -135.768 Base-Backbone interact. energy: -0.657 local terms energy: -137.916333 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -20.181 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: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -471.586202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.586202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.586202 (E_RNA) where: Base-Base interactions energy: -332.289 where: short stacking energy: -140.837 Base-Backbone interact. energy: -0.066 local terms energy: -139.230507 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -444.060608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.060608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.060608 (E_RNA) where: Base-Base interactions energy: -307.265 where: short stacking energy: -131.800 Base-Backbone interact. energy: -0.026 local terms energy: -136.769594 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -36.899 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: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -438.984024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.984024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.984024 (E_RNA) where: Base-Base interactions energy: -300.790 where: short stacking energy: -132.607 Base-Backbone interact. energy: 0.072 local terms energy: -138.266131 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -419.653299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.653299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.653299 (E_RNA) where: Base-Base interactions energy: -285.472 where: short stacking energy: -130.303 Base-Backbone interact. energy: 0.457 local terms energy: -134.638770 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -41.119 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: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -378.569437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.569437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.569437 (E_RNA) where: Base-Base interactions energy: -250.469 where: short stacking energy: -119.069 Base-Backbone interact. energy: -0.344 local terms energy: -127.757248 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -30.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -353.373040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.373040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.373040 (E_RNA) where: Base-Base interactions energy: -247.627 where: short stacking energy: -110.999 Base-Backbone interact. energy: -1.229 local terms energy: -104.516964 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -31.392 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: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -256.502656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.502656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.502656 (E_RNA) where: Base-Base interactions energy: -153.608 where: short stacking energy: -75.616 Base-Backbone interact. energy: -0.306 local terms energy: -102.588419 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -17.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -190.674601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.674601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.674601 (E_RNA) where: Base-Base interactions energy: -104.694 where: short stacking energy: -48.731 Base-Backbone interact. energy: -0.399 local terms energy: -85.581182 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -2.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -135.709709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.709709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.709709 (E_RNA) where: Base-Base interactions energy: -73.791 where: short stacking energy: -37.565 Base-Backbone interact. energy: 1.291 local terms energy: -63.209623 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: 2.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -469.674234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.674234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.674234 (E_RNA) where: Base-Base interactions energy: -337.943 where: short stacking energy: -132.975 Base-Backbone interact. energy: -0.348 local terms energy: -131.383106 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -33.979 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: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -466.405997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.405997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.405997 (E_RNA) where: Base-Base interactions energy: -329.850 where: short stacking energy: -138.996 Base-Backbone interact. energy: -0.288 local terms energy: -136.267488 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -22.887 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: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -457.022186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.022186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.022186 (E_RNA) where: Base-Base interactions energy: -319.049 where: short stacking energy: -138.322 Base-Backbone interact. energy: -0.010 local terms energy: -137.963490 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -23.744 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: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -435.568572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.568572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.568572 (E_RNA) where: Base-Base interactions energy: -304.771 where: short stacking energy: -142.092 Base-Backbone interact. energy: 0.250 local terms energy: -131.047591 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -38.703 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: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -425.165100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.165100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.165100 (E_RNA) where: Base-Base interactions energy: -292.123 where: short stacking energy: -124.094 Base-Backbone interact. energy: -0.743 local terms energy: -132.298595 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -35.064 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: 82 Temperature: 1.150000 Total energy: -364.624676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.624676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.624676 (E_RNA) where: Base-Base interactions energy: -238.876 where: short stacking energy: -104.862 Base-Backbone interact. energy: -1.759 local terms energy: -123.990017 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -23.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -274.087303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.087303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.087303 (E_RNA) where: Base-Base interactions energy: -163.454 where: short stacking energy: -87.792 Base-Backbone interact. energy: -0.410 local terms energy: -110.223997 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -21.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -371.997059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.997059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.997059 (E_RNA) where: Base-Base interactions energy: -252.632 where: short stacking energy: -111.763 Base-Backbone interact. energy: -0.105 local terms energy: -119.260597 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -29.134 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: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -216.656912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.656912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.656912 (E_RNA) where: Base-Base interactions energy: -116.833 where: short stacking energy: -74.234 Base-Backbone interact. energy: 2.891 local terms energy: -102.714162 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -17.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -133.100690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.100690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.100690 (E_RNA) where: Base-Base interactions energy: -62.821 where: short stacking energy: -55.029 Base-Backbone interact. energy: -0.772 local terms energy: -69.507649 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -2.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -465.146876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.146876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.146876 (E_RNA) where: Base-Base interactions energy: -318.352 where: short stacking energy: -132.317 Base-Backbone interact. energy: -0.497 local terms energy: -146.298317 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -36.037 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: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -468.943416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.943416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.943416 (E_RNA) where: Base-Base interactions energy: -323.525 where: short stacking energy: -137.734 Base-Backbone interact. energy: -0.232 local terms energy: -145.187000 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -449.142178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.142178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.142178 (E_RNA) where: Base-Base interactions energy: -323.617 where: short stacking energy: -132.972 Base-Backbone interact. energy: -0.170 local terms energy: -125.354901 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -446.203426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.203426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.203426 (E_RNA) where: Base-Base interactions energy: -318.262 where: short stacking energy: -145.617 Base-Backbone interact. energy: -0.006 local terms energy: -127.936233 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -419.978524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.978524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.978524 (E_RNA) where: Base-Base interactions energy: -285.348 where: short stacking energy: -125.283 Base-Backbone interact. energy: -0.736 local terms energy: -133.894235 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -38.137 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: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -369.412868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.412868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.412868 (E_RNA) where: Base-Base interactions energy: -249.899 where: short stacking energy: -101.897 Base-Backbone interact. energy: -0.205 local terms energy: -119.308621 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -30.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -319.985610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.985610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.985610 (E_RNA) where: Base-Base interactions energy: -211.537 where: short stacking energy: -89.056 Base-Backbone interact. energy: -0.465 local terms energy: -107.983688 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -20.557 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: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -355.966746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.966746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.966746 (E_RNA) where: Base-Base interactions energy: -240.427 where: short stacking energy: -110.961 Base-Backbone interact. energy: -0.726 local terms energy: -114.814075 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -31.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -199.211742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.211742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.211742 (E_RNA) where: Base-Base interactions energy: -106.133 where: short stacking energy: -72.115 Base-Backbone interact. energy: 1.033 local terms energy: -94.112146 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -11.309 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: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -129.324033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.324033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.324033 (E_RNA) where: Base-Base interactions energy: -47.840 where: short stacking energy: -42.324 Base-Backbone interact. energy: -0.297 local terms energy: -81.186867 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -0.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -494.218266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.218266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.218266 (E_RNA) where: Base-Base interactions energy: -342.776 where: short stacking energy: -142.082 Base-Backbone interact. energy: -0.601 local terms energy: -150.840948 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -44.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -455.643132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.643132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.643132 (E_RNA) where: Base-Base interactions energy: -317.744 where: short stacking energy: -130.493 Base-Backbone interact. energy: -0.571 local terms energy: -137.327455 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -16.676 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: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -441.473954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.473954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.473954 (E_RNA) where: Base-Base interactions energy: -305.477 where: short stacking energy: -133.520 Base-Backbone interact. energy: 0.197 local terms energy: -136.194130 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -434.086656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.086656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.086656 (E_RNA) where: Base-Base interactions energy: -316.338 where: short stacking energy: -132.148 Base-Backbone interact. energy: 0.078 local terms energy: -117.826873 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -425.503770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.503770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.503770 (E_RNA) where: Base-Base interactions energy: -295.092 where: short stacking energy: -119.502 Base-Backbone interact. energy: -0.452 local terms energy: -129.959690 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -373.901315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.901315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.901315 (E_RNA) where: Base-Base interactions energy: -250.021 where: short stacking energy: -103.349 Base-Backbone interact. energy: -0.192 local terms energy: -123.688348 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -32.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -318.483730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.483730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.483730 (E_RNA) where: Base-Base interactions energy: -210.247 where: short stacking energy: -94.195 Base-Backbone interact. energy: -0.765 local terms energy: -107.472114 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -19.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -302.967588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.967588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.967588 (E_RNA) where: Base-Base interactions energy: -188.011 where: short stacking energy: -93.832 Base-Backbone interact. energy: 0.064 local terms energy: -115.020824 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -26.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -203.257562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.257562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.257562 (E_RNA) where: Base-Base interactions energy: -121.939 where: short stacking energy: -62.888 Base-Backbone interact. energy: -0.829 local terms energy: -80.489385 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -10.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -135.121132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.121132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.121132 (E_RNA) where: Base-Base interactions energy: -56.023 where: short stacking energy: -32.772 Base-Backbone interact. energy: -0.957 local terms energy: -78.140669 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: 0.049 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: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -491.869581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.869581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.869581 (E_RNA) where: Base-Base interactions energy: -343.618 where: short stacking energy: -140.355 Base-Backbone interact. energy: -0.510 local terms energy: -147.741854 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -461.636466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.636466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.636466 (E_RNA) where: Base-Base interactions energy: -325.253 where: short stacking energy: -143.632 Base-Backbone interact. energy: -0.046 local terms energy: -136.337613 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -462.979999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.979999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.979999 (E_RNA) where: Base-Base interactions energy: -329.396 where: short stacking energy: -142.599 Base-Backbone interact. energy: -0.619 local terms energy: -132.964676 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -434.622739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.622739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.622739 (E_RNA) where: Base-Base interactions energy: -306.956 where: short stacking energy: -129.935 Base-Backbone interact. energy: -0.130 local terms energy: -127.537193 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -13.837 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: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -427.718806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.718806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.718806 (E_RNA) where: Base-Base interactions energy: -292.451 where: short stacking energy: -127.655 Base-Backbone interact. energy: -0.280 local terms energy: -134.987252 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -380.550543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.550543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.550543 (E_RNA) where: Base-Base interactions energy: -250.715 where: short stacking energy: -108.530 Base-Backbone interact. energy: -0.154 local terms energy: -129.681001 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -14.741 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: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -343.059450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.059450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.059450 (E_RNA) where: Base-Base interactions energy: -231.660 where: short stacking energy: -115.280 Base-Backbone interact. energy: 0.012 local terms energy: -111.411186 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -26.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -312.682169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.682169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.682169 (E_RNA) where: Base-Base interactions energy: -210.186 where: short stacking energy: -90.494 Base-Backbone interact. energy: 1.033 local terms energy: -103.529389 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -27.134 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: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -170.649567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.649567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.649567 (E_RNA) where: Base-Base interactions energy: -88.393 where: short stacking energy: -43.520 Base-Backbone interact. energy: -1.460 local terms energy: -80.796022 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -0.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -141.225328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.225328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.225328 (E_RNA) where: Base-Base interactions energy: -62.549 where: short stacking energy: -57.298 Base-Backbone interact. energy: 0.070 local terms energy: -78.746280 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -2.474 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: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -458.809888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.809888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.809888 (E_RNA) where: Base-Base interactions energy: -322.320 where: short stacking energy: -135.499 Base-Backbone interact. energy: -0.093 local terms energy: -136.397476 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -455.985541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.985541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.985541 (E_RNA) where: Base-Base interactions energy: -321.733 where: short stacking energy: -128.226 Base-Backbone interact. energy: -1.225 local terms energy: -133.026974 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -458.339005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.339005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.339005 (E_RNA) where: Base-Base interactions energy: -329.560 where: short stacking energy: -131.880 Base-Backbone interact. energy: -0.184 local terms energy: -128.594441 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -19.180 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: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -434.094672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.094672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.094672 (E_RNA) where: Base-Base interactions energy: -302.614 where: short stacking energy: -131.621 Base-Backbone interact. energy: -0.086 local terms energy: -131.394868 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -34.588 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: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -417.781545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.781545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.781545 (E_RNA) where: Base-Base interactions energy: -289.861 where: short stacking energy: -123.918 Base-Backbone interact. energy: 0.090 local terms energy: -128.010697 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -38.534 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: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -393.002265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.002265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.002265 (E_RNA) where: Base-Base interactions energy: -261.494 where: short stacking energy: -110.909 Base-Backbone interact. energy: -0.749 local terms energy: -130.759743 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -321.082314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.082314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.082314 (E_RNA) where: Base-Base interactions energy: -215.876 where: short stacking energy: -93.697 Base-Backbone interact. energy: -0.749 local terms energy: -104.457030 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -16.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -305.840467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.840467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.840467 (E_RNA) where: Base-Base interactions energy: -198.147 where: short stacking energy: -79.294 Base-Backbone interact. energy: -0.482 local terms energy: -107.211531 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -21.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -161.773438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.773438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.773438 (E_RNA) where: Base-Base interactions energy: -80.717 where: short stacking energy: -45.419 Base-Backbone interact. energy: -0.286 local terms energy: -80.770424 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: 2.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -176.368926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.368926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.368926 (E_RNA) where: Base-Base interactions energy: -109.858 where: short stacking energy: -55.910 Base-Backbone interact. energy: 1.082 local terms energy: -67.593008 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -2.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -451.230529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.230529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.230529 (E_RNA) where: Base-Base interactions energy: -326.137 where: short stacking energy: -149.261 Base-Backbone interact. energy: -0.591 local terms energy: -124.502285 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -476.990518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.990518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.990518 (E_RNA) where: Base-Base interactions energy: -335.517 where: short stacking energy: -136.706 Base-Backbone interact. energy: -0.671 local terms energy: -140.803037 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -36.047 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: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -461.639717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.639717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.639717 (E_RNA) where: Base-Base interactions energy: -333.636 where: short stacking energy: -141.245 Base-Backbone interact. energy: -0.386 local terms energy: -127.617638 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -40.113 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: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -451.338031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.338031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.338031 (E_RNA) where: Base-Base interactions energy: -328.058 where: short stacking energy: -137.571 Base-Backbone interact. energy: -0.086 local terms energy: -123.194201 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -422.114384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.114384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.114384 (E_RNA) where: Base-Base interactions energy: -292.302 where: short stacking energy: -125.764 Base-Backbone interact. energy: -0.593 local terms energy: -129.219591 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -42.202 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: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -343.831731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.831731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.831731 (E_RNA) where: Base-Base interactions energy: -238.914 where: short stacking energy: -98.741 Base-Backbone interact. energy: -1.172 local terms energy: -103.745735 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -24.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -319.420703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.420703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.420703 (E_RNA) where: Base-Base interactions energy: -221.330 where: short stacking energy: -97.807 Base-Backbone interact. energy: 1.902 local terms energy: -99.991943 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -29.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -284.218984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.218984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.218984 (E_RNA) where: Base-Base interactions energy: -180.184 where: short stacking energy: -91.416 Base-Backbone interact. energy: -0.262 local terms energy: -103.773656 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -16.947 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: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -150.340158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.340158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.340158 (E_RNA) where: Base-Base interactions energy: -60.170 where: short stacking energy: -50.946 Base-Backbone interact. energy: -0.241 local terms energy: -89.929293 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -12.765 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: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -185.307488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.307488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.307488 (E_RNA) where: Base-Base interactions energy: -105.116 where: short stacking energy: -58.352 Base-Backbone interact. energy: -0.950 local terms energy: -79.241363 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -7.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -475.076505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.076505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.076505 (E_RNA) where: Base-Base interactions energy: -337.572 where: short stacking energy: -138.920 Base-Backbone interact. energy: -0.831 local terms energy: -136.673683 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -442.183883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.183883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.183883 (E_RNA) where: Base-Base interactions energy: -301.955 where: short stacking energy: -134.409 Base-Backbone interact. energy: -0.079 local terms energy: -140.149810 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -454.650628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.650628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.650628 (E_RNA) where: Base-Base interactions energy: -314.982 where: short stacking energy: -135.110 Base-Backbone interact. energy: -0.093 local terms energy: -139.574883 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -450.956537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.956537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.956537 (E_RNA) where: Base-Base interactions energy: -319.548 where: short stacking energy: -136.169 Base-Backbone interact. energy: -0.192 local terms energy: -131.216171 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -422.701624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.701624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.701624 (E_RNA) where: Base-Base interactions energy: -284.632 where: short stacking energy: -128.877 Base-Backbone interact. energy: -1.284 local terms energy: -136.785378 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -362.093630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.093630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.093630 (E_RNA) where: Base-Base interactions energy: -237.941 where: short stacking energy: -117.385 Base-Backbone interact. energy: -0.752 local terms energy: -123.400884 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -29.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -309.157103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.157103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.157103 (E_RNA) where: Base-Base interactions energy: -196.052 where: short stacking energy: -98.011 Base-Backbone interact. energy: 0.269 local terms energy: -113.374127 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -28.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -299.069023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.069023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.069023 (E_RNA) where: Base-Base interactions energy: -193.691 where: short stacking energy: -99.085 Base-Backbone interact. energy: -0.622 local terms energy: -104.755812 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -198.139428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.139428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.139428 (E_RNA) where: Base-Base interactions energy: -117.233 where: short stacking energy: -74.113 Base-Backbone interact. energy: 0.256 local terms energy: -81.162236 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -12.685 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -13.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -135.608381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.608381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.608381 (E_RNA) where: Base-Base interactions energy: -61.674 where: short stacking energy: -57.029 Base-Backbone interact. energy: -1.042 local terms energy: -72.891619 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -3.671 tors. eta vs tors. theta energy: -2.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -485.205512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.205512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.205512 (E_RNA) where: Base-Base interactions energy: -354.250 where: short stacking energy: -135.396 Base-Backbone interact. energy: -0.758 local terms energy: -130.197796 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -471.201841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.201841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.201841 (E_RNA) where: Base-Base interactions energy: -331.588 where: short stacking energy: -137.947 Base-Backbone interact. energy: -0.001 local terms energy: -139.612155 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -447.427906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.427906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.427906 (E_RNA) where: Base-Base interactions energy: -307.711 where: short stacking energy: -127.477 Base-Backbone interact. energy: -0.888 local terms energy: -138.828246 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -444.948309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.948309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.948309 (E_RNA) where: Base-Base interactions energy: -304.056 where: short stacking energy: -135.615 Base-Backbone interact. energy: -1.278 local terms energy: -139.614148 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -32.696 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: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -421.542735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.542735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.542735 (E_RNA) where: Base-Base interactions energy: -290.440 where: short stacking energy: -123.570 Base-Backbone interact. energy: -0.207 local terms energy: -130.895980 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -325.515458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.515458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.515458 (E_RNA) where: Base-Base interactions energy: -216.272 where: short stacking energy: -110.445 Base-Backbone interact. energy: -0.869 local terms energy: -108.374251 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -28.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -365.830185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.830185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.830185 (E_RNA) where: Base-Base interactions energy: -250.139 where: short stacking energy: -103.751 Base-Backbone interact. energy: -0.821 local terms energy: -114.869937 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -26.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -271.945781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.945781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.945781 (E_RNA) where: Base-Base interactions energy: -171.719 where: short stacking energy: -76.738 Base-Backbone interact. energy: -0.439 local terms energy: -99.787031 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -22.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -209.342880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.342880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.342880 (E_RNA) where: Base-Base interactions energy: -125.787 where: short stacking energy: -70.840 Base-Backbone interact. energy: -0.686 local terms energy: -82.869911 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -12.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -125.623145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.623145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.623145 (E_RNA) where: Base-Base interactions energy: -47.758 where: short stacking energy: -46.576 Base-Backbone interact. energy: 1.079 local terms energy: -78.944237 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -5.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -477.933619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.933619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.933619 (E_RNA) where: Base-Base interactions energy: -331.537 where: short stacking energy: -137.560 Base-Backbone interact. energy: -0.027 local terms energy: -146.369728 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -41.450 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: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -463.350903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.350903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.350903 (E_RNA) where: Base-Base interactions energy: -334.834 where: short stacking energy: -141.431 Base-Backbone interact. energy: -0.454 local terms energy: -128.062601 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -445.861590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.861590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.861590 (E_RNA) where: Base-Base interactions energy: -309.059 where: short stacking energy: -140.491 Base-Backbone interact. energy: 0.964 local terms energy: -137.766641 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -19.097 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: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -441.938621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.938621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.938621 (E_RNA) where: Base-Base interactions energy: -308.221 where: short stacking energy: -135.846 Base-Backbone interact. energy: -0.649 local terms energy: -133.068859 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -417.422735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.422735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.422735 (E_RNA) where: Base-Base interactions energy: -291.619 where: short stacking energy: -111.859 Base-Backbone interact. energy: 0.109 local terms energy: -125.911833 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -31.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -313.563720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.563720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.563720 (E_RNA) where: Base-Base interactions energy: -190.736 where: short stacking energy: -102.156 Base-Backbone interact. energy: -0.645 local terms energy: -122.183043 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -26.512 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: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -338.970831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.970831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.970831 (E_RNA) where: Base-Base interactions energy: -228.834 where: short stacking energy: -108.117 Base-Backbone interact. energy: -0.066 local terms energy: -110.070924 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -31.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -272.716700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.716700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.716700 (E_RNA) where: Base-Base interactions energy: -176.613 where: short stacking energy: -86.594 Base-Backbone interact. energy: -0.522 local terms energy: -95.581064 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -9.877 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: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -210.353316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.353316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.353316 (E_RNA) where: Base-Base interactions energy: -128.278 where: short stacking energy: -67.098 Base-Backbone interact. energy: -0.198 local terms energy: -81.877228 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -8.360 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: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -138.068182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.068182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.068182 (E_RNA) where: Base-Base interactions energy: -61.723 where: short stacking energy: -57.713 Base-Backbone interact. energy: 0.755 local terms energy: -77.099698 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -6.474 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: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -475.842633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.842633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.842633 (E_RNA) where: Base-Base interactions energy: -328.635 where: short stacking energy: -128.850 Base-Backbone interact. energy: -0.449 local terms energy: -146.758603 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -475.271583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.271583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.271583 (E_RNA) where: Base-Base interactions energy: -336.040 where: short stacking energy: -132.674 Base-Backbone interact. energy: -0.657 local terms energy: -138.574373 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -24.396 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: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -436.089999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.089999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.089999 (E_RNA) where: Base-Base interactions energy: -300.949 where: short stacking energy: -132.260 Base-Backbone interact. energy: -0.898 local terms energy: -134.242599 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -451.307681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.307681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.307681 (E_RNA) where: Base-Base interactions energy: -329.331 where: short stacking energy: -136.744 Base-Backbone interact. energy: -0.783 local terms energy: -121.193329 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -31.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -420.261786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.261786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.261786 (E_RNA) where: Base-Base interactions energy: -292.481 where: short stacking energy: -129.735 Base-Backbone interact. energy: -0.593 local terms energy: -127.188359 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -382.185187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.185187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.185187 (E_RNA) where: Base-Base interactions energy: -271.090 where: short stacking energy: -113.450 Base-Backbone interact. energy: -0.866 local terms energy: -110.228674 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -27.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -313.436516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.436516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.436516 (E_RNA) where: Base-Base interactions energy: -201.422 where: short stacking energy: -94.274 Base-Backbone interact. energy: -1.171 local terms energy: -110.843066 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -21.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -351.433503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.433503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.433503 (E_RNA) where: Base-Base interactions energy: -254.372 where: short stacking energy: -107.887 Base-Backbone interact. energy: 6.968 local terms energy: -104.029190 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -26.340 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: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -205.095538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.095538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.095538 (E_RNA) where: Base-Base interactions energy: -114.978 where: short stacking energy: -55.815 Base-Backbone interact. energy: 0.601 local terms energy: -90.719089 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -12.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -148.627057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.627057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.627057 (E_RNA) where: Base-Base interactions energy: -56.718 where: short stacking energy: -56.212 Base-Backbone interact. energy: 1.643 local terms energy: -93.552057 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -16.063 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: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -474.514389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.514389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.514389 (E_RNA) where: Base-Base interactions energy: -338.754 where: short stacking energy: -137.833 Base-Backbone interact. energy: -0.155 local terms energy: -135.604985 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -472.199420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.199420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.199420 (E_RNA) where: Base-Base interactions energy: -339.461 where: short stacking energy: -140.369 Base-Backbone interact. energy: -1.171 local terms energy: -131.566776 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -440.786572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.786572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.786572 (E_RNA) where: Base-Base interactions energy: -300.720 where: short stacking energy: -141.845 Base-Backbone interact. energy: -0.344 local terms energy: -139.722637 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -442.595760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.595760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.595760 (E_RNA) where: Base-Base interactions energy: -312.495 where: short stacking energy: -132.464 Base-Backbone interact. energy: -0.062 local terms energy: -130.039169 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -416.398950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.398950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.398950 (E_RNA) where: Base-Base interactions energy: -296.689 where: short stacking energy: -122.649 Base-Backbone interact. energy: -0.424 local terms energy: -119.285765 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -26.680 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: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -369.432378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.432378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.432378 (E_RNA) where: Base-Base interactions energy: -246.966 where: short stacking energy: -106.897 Base-Backbone interact. energy: -0.355 local terms energy: -122.111746 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -31.886 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: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -352.403869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.403869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.403869 (E_RNA) where: Base-Base interactions energy: -234.352 where: short stacking energy: -95.909 Base-Backbone interact. energy: 2.201 local terms energy: -120.252717 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -21.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -321.340829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.340829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.340829 (E_RNA) where: Base-Base interactions energy: -209.194 where: short stacking energy: -109.854 Base-Backbone interact. energy: -0.151 local terms energy: -111.995667 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -14.362 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: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -227.020217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.020217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.020217 (E_RNA) where: Base-Base interactions energy: -125.290 where: short stacking energy: -70.416 Base-Backbone interact. energy: -0.162 local terms energy: -101.567442 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -18.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -127.124297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.124297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.124297 (E_RNA) where: Base-Base interactions energy: -41.728 where: short stacking energy: -41.603 Base-Backbone interact. energy: -0.467 local terms energy: -84.928660 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -12.585 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: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -476.848648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.848648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.848648 (E_RNA) where: Base-Base interactions energy: -346.336 where: short stacking energy: -135.899 Base-Backbone interact. energy: -0.138 local terms energy: -130.374624 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -38.517 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: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -459.117618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.117618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.117618 (E_RNA) where: Base-Base interactions energy: -318.236 where: short stacking energy: -131.183 Base-Backbone interact. energy: 0.596 local terms energy: -141.477094 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -33.672 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: 93 Temperature: 1.000000 Total energy: -448.673030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.673030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.673030 (E_RNA) where: Base-Base interactions energy: -310.967 where: short stacking energy: -144.246 Base-Backbone interact. energy: -0.250 local terms energy: -137.456649 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -43.029 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: 93 Temperature: 1.050000 Total energy: -460.118180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.118180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.118180 (E_RNA) where: Base-Base interactions energy: -320.582 where: short stacking energy: -137.592 Base-Backbone interact. energy: -0.057 local terms energy: -139.479688 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -428.791952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.791952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.791952 (E_RNA) where: Base-Base interactions energy: -305.573 where: short stacking energy: -127.956 Base-Backbone interact. energy: -0.108 local terms energy: -123.110079 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -14.114 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: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -383.713555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.713555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.713555 (E_RNA) where: Base-Base interactions energy: -246.698 where: short stacking energy: -123.711 Base-Backbone interact. energy: -0.149 local terms energy: -136.866621 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -350.917691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.917691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.917691 (E_RNA) where: Base-Base interactions energy: -246.146 where: short stacking energy: -99.751 Base-Backbone interact. energy: -0.530 local terms energy: -104.241382 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -26.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -330.220996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.220996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.220996 (E_RNA) where: Base-Base interactions energy: -226.046 where: short stacking energy: -101.247 Base-Backbone interact. energy: -0.372 local terms energy: -103.802847 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -24.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -240.185172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.185172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.185172 (E_RNA) where: Base-Base interactions energy: -156.022 where: short stacking energy: -63.701 Base-Backbone interact. energy: -0.364 local terms energy: -83.798917 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -8.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -139.474108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.474108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.474108 (E_RNA) where: Base-Base interactions energy: -60.304 where: short stacking energy: -59.551 Base-Backbone interact. energy: 0.546 local terms energy: -79.715939 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -5.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -468.886405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.886405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.886405 (E_RNA) where: Base-Base interactions energy: -326.936 where: short stacking energy: -134.788 Base-Backbone interact. energy: -0.025 local terms energy: -141.925612 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -470.407354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.407354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.407354 (E_RNA) where: Base-Base interactions energy: -322.192 where: short stacking energy: -131.799 Base-Backbone interact. energy: -0.620 local terms energy: -147.595926 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -446.544230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.544230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.544230 (E_RNA) where: Base-Base interactions energy: -316.206 where: short stacking energy: -133.794 Base-Backbone interact. energy: -0.260 local terms energy: -130.078196 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -34.895 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: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -442.724925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.724925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.724925 (E_RNA) where: Base-Base interactions energy: -313.961 where: short stacking energy: -132.145 Base-Backbone interact. energy: -0.493 local terms energy: -128.270193 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -37.666 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: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -425.999787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.999787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.999787 (E_RNA) where: Base-Base interactions energy: -295.375 where: short stacking energy: -130.200 Base-Backbone interact. energy: -0.059 local terms energy: -130.565204 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -34.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -357.292732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.292732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.292732 (E_RNA) where: Base-Base interactions energy: -251.116 where: short stacking energy: -109.040 Base-Backbone interact. energy: 2.266 local terms energy: -108.443238 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -26.071 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: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -358.731054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.731054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.731054 (E_RNA) where: Base-Base interactions energy: -243.376 where: short stacking energy: -103.398 Base-Backbone interact. energy: -0.456 local terms energy: -114.898639 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -23.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -308.112018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.112018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.112018 (E_RNA) where: Base-Base interactions energy: -190.469 where: short stacking energy: -84.204 Base-Backbone interact. energy: -0.791 local terms energy: -116.851591 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -23.264 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: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -197.134654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.134654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.134654 (E_RNA) where: Base-Base interactions energy: -112.192 where: short stacking energy: -58.040 Base-Backbone interact. energy: -1.104 local terms energy: -83.838858 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -6.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -131.771941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.771941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.771941 (E_RNA) where: Base-Base interactions energy: -56.958 where: short stacking energy: -53.639 Base-Backbone interact. energy: -0.197 local terms energy: -74.617075 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -3.143 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: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -476.559177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.559177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.559177 (E_RNA) where: Base-Base interactions energy: -338.776 where: short stacking energy: -143.605 Base-Backbone interact. energy: -0.005 local terms energy: -137.778119 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -483.600704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.600704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.600704 (E_RNA) where: Base-Base interactions energy: -345.200 where: short stacking energy: -143.889 Base-Backbone interact. energy: -0.246 local terms energy: -138.154873 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -451.263278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.263278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.263278 (E_RNA) where: Base-Base interactions energy: -313.025 where: short stacking energy: -130.103 Base-Backbone interact. energy: -0.278 local terms energy: -137.959755 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -31.065 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: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -437.217137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.217137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.217137 (E_RNA) where: Base-Base interactions energy: -297.362 where: short stacking energy: -140.169 Base-Backbone interact. energy: -0.016 local terms energy: -139.838906 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -39.972 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: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -424.632524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.632524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.632524 (E_RNA) where: Base-Base interactions energy: -299.909 where: short stacking energy: -131.660 Base-Backbone interact. energy: -0.804 local terms energy: -123.919490 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -378.091583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.091583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.091583 (E_RNA) where: Base-Base interactions energy: -274.167 where: short stacking energy: -121.100 Base-Backbone interact. energy: -0.201 local terms energy: -103.723494 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -8.419 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -30.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -336.744817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.744817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.744817 (E_RNA) where: Base-Base interactions energy: -237.065 where: short stacking energy: -107.333 Base-Backbone interact. energy: -1.032 local terms energy: -98.648438 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -24.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -302.560734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.560734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.560734 (E_RNA) where: Base-Base interactions energy: -189.211 where: short stacking energy: -89.441 Base-Backbone interact. energy: -0.560 local terms energy: -112.790019 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -23.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -189.693781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.693781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.693781 (E_RNA) where: Base-Base interactions energy: -113.851 where: short stacking energy: -52.859 Base-Backbone interact. energy: -0.332 local terms energy: -75.510613 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: 0.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -137.499269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.499269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.499269 (E_RNA) where: Base-Base interactions energy: -63.892 where: short stacking energy: -54.358 Base-Backbone interact. energy: -0.894 local terms energy: -72.712555 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -2.482 tors. eta vs tors. theta energy: -11.830 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: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -487.701982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.701982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.701982 (E_RNA) where: Base-Base interactions energy: -346.888 where: short stacking energy: -146.001 Base-Backbone interact. energy: -0.575 local terms energy: -140.238792 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -487.274709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.274709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.274709 (E_RNA) where: Base-Base interactions energy: -340.614 where: short stacking energy: -135.195 Base-Backbone interact. energy: -0.003 local terms energy: -146.658033 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -451.863358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.863358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.863358 (E_RNA) where: Base-Base interactions energy: -322.009 where: short stacking energy: -132.796 Base-Backbone interact. energy: -0.581 local terms energy: -129.273595 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -33.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -423.762444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.762444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.762444 (E_RNA) where: Base-Base interactions energy: -295.324 where: short stacking energy: -119.658 Base-Backbone interact. energy: -0.639 local terms energy: -127.799216 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -404.363763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.363763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.363763 (E_RNA) where: Base-Base interactions energy: -281.948 where: short stacking energy: -118.334 Base-Backbone interact. energy: -0.109 local terms energy: -122.306962 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -379.798650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.798650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.798650 (E_RNA) where: Base-Base interactions energy: -239.439 where: short stacking energy: -107.134 Base-Backbone interact. energy: -0.067 local terms energy: -140.293082 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -32.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -351.839705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.839705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.839705 (E_RNA) where: Base-Base interactions energy: -238.020 where: short stacking energy: -106.990 Base-Backbone interact. energy: -0.372 local terms energy: -113.447256 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -28.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -310.385910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.385910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.385910 (E_RNA) where: Base-Base interactions energy: -202.695 where: short stacking energy: -95.586 Base-Backbone interact. energy: -0.195 local terms energy: -107.495727 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -27.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -214.219664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.219664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.219664 (E_RNA) where: Base-Base interactions energy: -124.687 where: short stacking energy: -67.945 Base-Backbone interact. energy: -0.514 local terms energy: -89.019151 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -9.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -118.911856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.911856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.911856 (E_RNA) where: Base-Base interactions energy: -42.098 where: short stacking energy: -42.098 Base-Backbone interact. energy: -0.354 local terms energy: -76.460025 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -6.089 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: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -470.732508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.732508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.732508 (E_RNA) where: Base-Base interactions energy: -333.097 where: short stacking energy: -134.111 Base-Backbone interact. energy: -0.231 local terms energy: -137.404095 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -478.270758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.270758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.270758 (E_RNA) where: Base-Base interactions energy: -342.631 where: short stacking energy: -141.980 Base-Backbone interact. energy: -0.359 local terms energy: -135.280717 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -451.355342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.355342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.355342 (E_RNA) where: Base-Base interactions energy: -325.416 where: short stacking energy: -136.492 Base-Backbone interact. energy: -1.438 local terms energy: -124.500786 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -13.069 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: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -420.452103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.452103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.452103 (E_RNA) where: Base-Base interactions energy: -280.469 where: short stacking energy: -130.207 Base-Backbone interact. energy: -0.756 local terms energy: -139.227635 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -38.976 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: 97 Temperature: 1.100000 Total energy: -417.357162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.357162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.357162 (E_RNA) where: Base-Base interactions energy: -283.526 where: short stacking energy: -131.067 Base-Backbone interact. energy: -0.299 local terms energy: -133.532093 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -35.859 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: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -382.797031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.797031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.797031 (E_RNA) where: Base-Base interactions energy: -258.558 where: short stacking energy: -118.277 Base-Backbone interact. energy: 1.912 local terms energy: -126.150346 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -31.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -346.297399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.297399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.297399 (E_RNA) where: Base-Base interactions energy: -236.368 where: short stacking energy: -95.673 Base-Backbone interact. energy: -0.336 local terms energy: -109.593346 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -24.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -286.858386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.858386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.858386 (E_RNA) where: Base-Base interactions energy: -189.469 where: short stacking energy: -91.374 Base-Backbone interact. energy: -1.299 local terms energy: -96.090959 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -15.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -224.871695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.871695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.871695 (E_RNA) where: Base-Base interactions energy: -126.667 where: short stacking energy: -70.055 Base-Backbone interact. energy: 0.268 local terms energy: -98.472587 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -11.926 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -13.402 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: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -129.949890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.949890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.949890 (E_RNA) where: Base-Base interactions energy: -44.461 where: short stacking energy: -41.515 Base-Backbone interact. energy: 1.156 local terms energy: -86.644825 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -2.266 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: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -482.933223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.933223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.933223 (E_RNA) where: Base-Base interactions energy: -336.433 where: short stacking energy: -140.197 Base-Backbone interact. energy: -0.868 local terms energy: -145.632331 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -475.162606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.162606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.162606 (E_RNA) where: Base-Base interactions energy: -343.351 where: short stacking energy: -140.515 Base-Backbone interact. energy: -0.004 local terms energy: -131.806913 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -442.224605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.224605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.224605 (E_RNA) where: Base-Base interactions energy: -308.768 where: short stacking energy: -129.998 Base-Backbone interact. energy: -0.407 local terms energy: -133.050302 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -439.580041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.580041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.580041 (E_RNA) where: Base-Base interactions energy: -301.707 where: short stacking energy: -133.967 Base-Backbone interact. energy: -0.632 local terms energy: -137.241304 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -40.368 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: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -401.019472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.019472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.019472 (E_RNA) where: Base-Base interactions energy: -268.849 where: short stacking energy: -125.272 Base-Backbone interact. energy: -0.052 local terms energy: -132.118887 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -416.514153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.514153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.514153 (E_RNA) where: Base-Base interactions energy: -291.575 where: short stacking energy: -120.159 Base-Backbone interact. energy: 0.402 local terms energy: -125.341079 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -331.087566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.087566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.087566 (E_RNA) where: Base-Base interactions energy: -216.757 where: short stacking energy: -106.436 Base-Backbone interact. energy: 1.124 local terms energy: -115.454199 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -22.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -266.324445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.324445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.324445 (E_RNA) where: Base-Base interactions energy: -168.957 where: short stacking energy: -84.535 Base-Backbone interact. energy: -0.619 local terms energy: -96.747728 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -22.307 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: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -248.287641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.287641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.287641 (E_RNA) where: Base-Base interactions energy: -158.216 where: short stacking energy: -82.613 Base-Backbone interact. energy: 0.408 local terms energy: -90.479488 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -6.326 tors. eta vs tors. theta energy: -16.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -135.845017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.845017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.845017 (E_RNA) where: Base-Base interactions energy: -44.874 where: short stacking energy: -44.874 Base-Backbone interact. energy: -0.238 local terms energy: -90.732421 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -3.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -468.211410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.211410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.211410 (E_RNA) where: Base-Base interactions energy: -333.179 where: short stacking energy: -136.806 Base-Backbone interact. energy: -0.306 local terms energy: -134.725972 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -461.810661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.810661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.810661 (E_RNA) where: Base-Base interactions energy: -336.518 where: short stacking energy: -136.018 Base-Backbone interact. energy: -0.252 local terms energy: -125.040825 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -460.315961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.315961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.315961 (E_RNA) where: Base-Base interactions energy: -323.744 where: short stacking energy: -143.264 Base-Backbone interact. energy: -0.836 local terms energy: -135.736263 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -36.924 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: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -445.890571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.890571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.890571 (E_RNA) where: Base-Base interactions energy: -306.866 where: short stacking energy: -127.969 Base-Backbone interact. energy: -0.018 local terms energy: -139.006326 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -38.955 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: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -408.917046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.917046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.917046 (E_RNA) where: Base-Base interactions energy: -275.986 where: short stacking energy: -121.196 Base-Backbone interact. energy: -0.010 local terms energy: -132.920690 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -443.648081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.648081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.648081 (E_RNA) where: Base-Base interactions energy: -323.856 where: short stacking energy: -121.345 Base-Backbone interact. energy: -2.065 local terms energy: -117.726765 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -14.461 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: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -336.620933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.620933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.620933 (E_RNA) where: Base-Base interactions energy: -226.984 where: short stacking energy: -97.446 Base-Backbone interact. energy: -0.530 local terms energy: -109.107215 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -26.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -257.710739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.710739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.710739 (E_RNA) where: Base-Base interactions energy: -156.387 where: short stacking energy: -71.608 Base-Backbone interact. energy: -1.023 local terms energy: -100.300932 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -18.050 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: 99 Temperature: 1.300000 Total energy: -273.808472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.808472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.808472 (E_RNA) where: Base-Base interactions energy: -181.567 where: short stacking energy: -93.232 Base-Backbone interact. energy: -0.126 local terms energy: -92.116312 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -21.286 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: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -141.008425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.008425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.008425 (E_RNA) where: Base-Base interactions energy: -53.240 where: short stacking energy: -52.513 Base-Backbone interact. energy: -0.052 local terms energy: -87.716593 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -475.073243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.073243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.073243 (E_RNA) where: Base-Base interactions energy: -332.116 where: short stacking energy: -143.407 Base-Backbone interact. energy: -0.055 local terms energy: -142.902223 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -35.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -462.028391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.028391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.028391 (E_RNA) where: Base-Base interactions energy: -329.068 where: short stacking energy: -136.901 Base-Backbone interact. energy: -0.516 local terms energy: -132.444821 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -447.868403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.868403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.868403 (E_RNA) where: Base-Base interactions energy: -316.746 where: short stacking energy: -140.737 Base-Backbone interact. energy: -0.017 local terms energy: -131.104917 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -41.295 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: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -459.720030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.720030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.720030 (E_RNA) where: Base-Base interactions energy: -324.975 where: short stacking energy: -128.843 Base-Backbone interact. energy: -0.314 local terms energy: -134.431015 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -37.847 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: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -430.271991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.271991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.271991 (E_RNA) where: Base-Base interactions energy: -311.276 where: short stacking energy: -122.923 Base-Backbone interact. energy: -0.142 local terms energy: -118.853316 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -405.353512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.353512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.353512 (E_RNA) where: Base-Base interactions energy: -277.116 where: short stacking energy: -116.393 Base-Backbone interact. energy: 0.228 local terms energy: -128.465136 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -356.272986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.272986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.272986 (E_RNA) where: Base-Base interactions energy: -242.091 where: short stacking energy: -97.775 Base-Backbone interact. energy: -0.872 local terms energy: -113.309854 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -24.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -264.389240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.389240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.389240 (E_RNA) where: Base-Base interactions energy: -166.253 where: short stacking energy: -85.003 Base-Backbone interact. energy: -0.421 local terms energy: -97.715166 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -18.348 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: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -207.160750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.160750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.160750 (E_RNA) where: Base-Base interactions energy: -124.679 where: short stacking energy: -60.019 Base-Backbone interact. energy: 0.293 local terms energy: -82.774181 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -10.706 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: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -142.391209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.391209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.391209 (E_RNA) where: Base-Base interactions energy: -50.723 where: short stacking energy: -50.021 Base-Backbone interact. energy: -0.205 local terms energy: -91.463616 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -15.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -479.616390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.616390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.616390 (E_RNA) where: Base-Base interactions energy: -329.811 where: short stacking energy: -143.100 Base-Backbone interact. energy: -0.683 local terms energy: -149.122739 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -39.111 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: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -464.644640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.644640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.644640 (E_RNA) where: Base-Base interactions energy: -323.677 where: short stacking energy: -136.104 Base-Backbone interact. energy: -0.531 local terms energy: -140.436509 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -465.714457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.714457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.714457 (E_RNA) where: Base-Base interactions energy: -322.772 where: short stacking energy: -140.234 Base-Backbone interact. energy: -0.067 local terms energy: -142.875519 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -41.102 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: 101 Temperature: 1.050000 Total energy: -450.464783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.464783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.464783 (E_RNA) where: Base-Base interactions energy: -314.747 where: short stacking energy: -133.411 Base-Backbone interact. energy: -0.276 local terms energy: -135.441814 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -32.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -445.611329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.611329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.611329 (E_RNA) where: Base-Base interactions energy: -322.739 where: short stacking energy: -135.421 Base-Backbone interact. energy: -0.054 local terms energy: -122.818115 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -396.908083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.908083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.908083 (E_RNA) where: Base-Base interactions energy: -285.682 where: short stacking energy: -125.637 Base-Backbone interact. energy: -0.243 local terms energy: -110.982590 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -30.638 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: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -361.792737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.792737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.792737 (E_RNA) where: Base-Base interactions energy: -244.268 where: short stacking energy: -104.894 Base-Backbone interact. energy: -0.596 local terms energy: -116.929428 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -27.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -272.580938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.580938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.580938 (E_RNA) where: Base-Base interactions energy: -163.529 where: short stacking energy: -85.951 Base-Backbone interact. energy: -0.200 local terms energy: -108.852161 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -21.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -228.430288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.430288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.430288 (E_RNA) where: Base-Base interactions energy: -136.812 where: short stacking energy: -66.424 Base-Backbone interact. energy: -1.002 local terms energy: -90.616045 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -9.845 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: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -141.438647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.438647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.438647 (E_RNA) where: Base-Base interactions energy: -45.731 where: short stacking energy: -45.192 Base-Backbone interact. energy: -0.150 local terms energy: -95.557738 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -10.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -476.338795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.338795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.338795 (E_RNA) where: Base-Base interactions energy: -338.307 where: short stacking energy: -132.118 Base-Backbone interact. energy: -0.013 local terms energy: -138.018317 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -465.750189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.750189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.750189 (E_RNA) where: Base-Base interactions energy: -324.932 where: short stacking energy: -134.277 Base-Backbone interact. energy: -0.407 local terms energy: -140.411135 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -447.405475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.405475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.405475 (E_RNA) where: Base-Base interactions energy: -307.993 where: short stacking energy: -128.179 Base-Backbone interact. energy: -0.641 local terms energy: -138.772103 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -436.638035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.638035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.638035 (E_RNA) where: Base-Base interactions energy: -308.584 where: short stacking energy: -133.315 Base-Backbone interact. energy: -0.188 local terms energy: -127.866922 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -16.793 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: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -442.439906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.439906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.439906 (E_RNA) where: Base-Base interactions energy: -316.766 where: short stacking energy: -121.198 Base-Backbone interact. energy: -0.066 local terms energy: -125.608211 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -396.447901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.447901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.447901 (E_RNA) where: Base-Base interactions energy: -280.681 where: short stacking energy: -116.305 Base-Backbone interact. energy: 2.480 local terms energy: -118.247260 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -23.130 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: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -359.109104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.109104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.109104 (E_RNA) where: Base-Base interactions energy: -239.243 where: short stacking energy: -108.825 Base-Backbone interact. energy: -1.460 local terms energy: -118.405973 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -28.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -262.067325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.067325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.067325 (E_RNA) where: Base-Base interactions energy: -168.326 where: short stacking energy: -72.955 Base-Backbone interact. energy: -1.777 local terms energy: -91.964098 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -14.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -233.958648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.958648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.958648 (E_RNA) where: Base-Base interactions energy: -135.922 where: short stacking energy: -76.732 Base-Backbone interact. energy: -0.491 local terms energy: -97.544860 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -14.981 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: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -141.911823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.911823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.911823 (E_RNA) where: Base-Base interactions energy: -59.161 where: short stacking energy: -52.689 Base-Backbone interact. energy: 0.440 local terms energy: -83.190709 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -2.653 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: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -478.077795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.077795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.077795 (E_RNA) where: Base-Base interactions energy: -332.813 where: short stacking energy: -140.549 Base-Backbone interact. energy: -1.025 local terms energy: -144.239926 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -36.367 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: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -457.807052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.807052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.807052 (E_RNA) where: Base-Base interactions energy: -320.486 where: short stacking energy: -138.805 Base-Backbone interact. energy: -0.712 local terms energy: -136.609344 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -42.031 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: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -456.046036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.046036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.046036 (E_RNA) where: Base-Base interactions energy: -325.157 where: short stacking energy: -133.504 Base-Backbone interact. energy: -0.178 local terms energy: -130.711565 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -445.799687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.799687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.799687 (E_RNA) where: Base-Base interactions energy: -324.719 where: short stacking energy: -124.585 Base-Backbone interact. energy: -0.833 local terms energy: -120.247917 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -429.576975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.576975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.576975 (E_RNA) where: Base-Base interactions energy: -303.726 where: short stacking energy: -119.183 Base-Backbone interact. energy: -0.083 local terms energy: -125.767371 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -369.097881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.097881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.097881 (E_RNA) where: Base-Base interactions energy: -261.676 where: short stacking energy: -106.377 Base-Backbone interact. energy: -0.401 local terms energy: -107.020441 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -383.314039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.314039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.314039 (E_RNA) where: Base-Base interactions energy: -262.550 where: short stacking energy: -105.271 Base-Backbone interact. energy: -0.416 local terms energy: -120.347442 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -25.334 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: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -246.505281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.505281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.505281 (E_RNA) where: Base-Base interactions energy: -157.976 where: short stacking energy: -71.024 Base-Backbone interact. energy: 0.313 local terms energy: -88.842640 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -9.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -243.796839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.796839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.796839 (E_RNA) where: Base-Base interactions energy: -149.666 where: short stacking energy: -65.224 Base-Backbone interact. energy: -0.464 local terms energy: -93.666606 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -11.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -134.518843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.518843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.518843 (E_RNA) where: Base-Base interactions energy: -51.375 where: short stacking energy: -43.315 Base-Backbone interact. energy: -0.639 local terms energy: -82.504964 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -1.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -469.295141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.295141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.295141 (E_RNA) where: Base-Base interactions energy: -326.436 where: short stacking energy: -135.537 Base-Backbone interact. energy: -0.494 local terms energy: -142.365604 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -463.542706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.542706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.542706 (E_RNA) where: Base-Base interactions energy: -326.535 where: short stacking energy: -133.016 Base-Backbone interact. energy: -0.460 local terms energy: -136.548116 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -21.401 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: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -449.506814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.506814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.506814 (E_RNA) where: Base-Base interactions energy: -319.395 where: short stacking energy: -131.217 Base-Backbone interact. energy: -0.650 local terms energy: -129.461827 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -441.602863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.602863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.602863 (E_RNA) where: Base-Base interactions energy: -313.282 where: short stacking energy: -127.478 Base-Backbone interact. energy: -0.509 local terms energy: -127.811491 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -30.678 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: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -427.024479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.024479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.024479 (E_RNA) where: Base-Base interactions energy: -301.115 where: short stacking energy: -122.979 Base-Backbone interact. energy: -1.275 local terms energy: -124.634791 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -16.192 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: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -366.347186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.347186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.347186 (E_RNA) where: Base-Base interactions energy: -243.769 where: short stacking energy: -104.260 Base-Backbone interact. energy: -0.754 local terms energy: -121.823794 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -367.872152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.872152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.872152 (E_RNA) where: Base-Base interactions energy: -250.966 where: short stacking energy: -106.026 Base-Backbone interact. energy: -0.338 local terms energy: -116.567775 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -15.708 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: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -301.058091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.058091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.058091 (E_RNA) where: Base-Base interactions energy: -188.285 where: short stacking energy: -83.166 Base-Backbone interact. energy: -0.017 local terms energy: -112.756401 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -18.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -239.026537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.026537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.026537 (E_RNA) where: Base-Base interactions energy: -147.853 where: short stacking energy: -68.583 Base-Backbone interact. energy: 1.166 local terms energy: -92.338795 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -13.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -151.238912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.238912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.238912 (E_RNA) where: Base-Base interactions energy: -76.167 where: short stacking energy: -45.970 Base-Backbone interact. energy: 0.729 local terms energy: -75.800104 where: bonds (distance) C4'-P energy: -12.904 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -6.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -473.550116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.550116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.550116 (E_RNA) where: Base-Base interactions energy: -337.275 where: short stacking energy: -133.979 Base-Backbone interact. energy: -0.879 local terms energy: -135.396246 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -463.133958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.133958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.133958 (E_RNA) where: Base-Base interactions energy: -324.283 where: short stacking energy: -132.769 Base-Backbone interact. energy: -0.661 local terms energy: -138.190445 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -464.964661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.964661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.964661 (E_RNA) where: Base-Base interactions energy: -323.715 where: short stacking energy: -133.825 Base-Backbone interact. energy: -0.731 local terms energy: -140.517926 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -22.381 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: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -446.828117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.828117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.828117 (E_RNA) where: Base-Base interactions energy: -314.495 where: short stacking energy: -130.808 Base-Backbone interact. energy: -1.123 local terms energy: -131.209929 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -19.389 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: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -417.969004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.969004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.969004 (E_RNA) where: Base-Base interactions energy: -296.718 where: short stacking energy: -129.196 Base-Backbone interact. energy: 1.937 local terms energy: -123.187263 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -15.705 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: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -364.237771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.237771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.237771 (E_RNA) where: Base-Base interactions energy: -267.510 where: short stacking energy: -92.500 Base-Backbone interact. energy: -0.458 local terms energy: -96.269335 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -17.264 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: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -362.919443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.919443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.919443 (E_RNA) where: Base-Base interactions energy: -243.289 where: short stacking energy: -109.287 Base-Backbone interact. energy: -1.629 local terms energy: -118.001545 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -32.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -257.353109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.353109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.353109 (E_RNA) where: Base-Base interactions energy: -156.665 where: short stacking energy: -82.253 Base-Backbone interact. energy: -2.319 local terms energy: -98.369024 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -7.009 tors. eta vs tors. theta energy: -14.869 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: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -281.073267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.073267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.073267 (E_RNA) where: Base-Base interactions energy: -188.395 where: short stacking energy: -88.163 Base-Backbone interact. energy: -0.509 local terms energy: -92.169325 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -23.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -143.140808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.140808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.140808 (E_RNA) where: Base-Base interactions energy: -71.256 where: short stacking energy: -35.424 Base-Backbone interact. energy: -1.070 local terms energy: -70.815332 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: 4.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -474.036921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.036921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.036921 (E_RNA) where: Base-Base interactions energy: -328.507 where: short stacking energy: -147.779 Base-Backbone interact. energy: -0.448 local terms energy: -145.082460 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -454.731048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.731048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.731048 (E_RNA) where: Base-Base interactions energy: -318.044 where: short stacking energy: -130.068 Base-Backbone interact. energy: -0.343 local terms energy: -136.344113 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -33.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -463.595459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.595459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.595459 (E_RNA) where: Base-Base interactions energy: -327.542 where: short stacking energy: -138.820 Base-Backbone interact. energy: -0.969 local terms energy: -135.085248 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -439.251582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.251582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.251582 (E_RNA) where: Base-Base interactions energy: -310.555 where: short stacking energy: -131.534 Base-Backbone interact. energy: 0.510 local terms energy: -129.205991 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -34.925 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: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -431.464475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.464475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.464475 (E_RNA) where: Base-Base interactions energy: -292.528 where: short stacking energy: -115.061 Base-Backbone interact. energy: -2.025 local terms energy: -136.910795 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -376.047395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.047395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.047395 (E_RNA) where: Base-Base interactions energy: -260.603 where: short stacking energy: -114.348 Base-Backbone interact. energy: -0.076 local terms energy: -115.368556 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -28.589 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: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -350.714302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.714302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.714302 (E_RNA) where: Base-Base interactions energy: -236.065 where: short stacking energy: -114.763 Base-Backbone interact. energy: -0.134 local terms energy: -114.515495 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -28.668 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: 106 Temperature: 1.250000 Total energy: -242.723977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.723977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.723977 (E_RNA) where: Base-Base interactions energy: -148.892 where: short stacking energy: -67.112 Base-Backbone interact. energy: -0.267 local terms energy: -93.564851 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -14.870 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: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -296.003234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.003234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.003234 (E_RNA) where: Base-Base interactions energy: -172.680 where: short stacking energy: -89.301 Base-Backbone interact. energy: -1.548 local terms energy: -121.775361 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -26.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -122.429327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.429327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.429327 (E_RNA) where: Base-Base interactions energy: -36.153 where: short stacking energy: -31.626 Base-Backbone interact. energy: -0.161 local terms energy: -86.115678 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: 5.189 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: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -474.690415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.690415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.690415 (E_RNA) where: Base-Base interactions energy: -339.446 where: short stacking energy: -138.040 Base-Backbone interact. energy: -0.227 local terms energy: -135.017701 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -471.913154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.913154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.913154 (E_RNA) where: Base-Base interactions energy: -338.083 where: short stacking energy: -142.513 Base-Backbone interact. energy: -0.361 local terms energy: -133.469219 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -462.983568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.983568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.983568 (E_RNA) where: Base-Base interactions energy: -338.343 where: short stacking energy: -134.778 Base-Backbone interact. energy: -0.221 local terms energy: -124.420204 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -443.593209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.593209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.593209 (E_RNA) where: Base-Base interactions energy: -315.031 where: short stacking energy: -135.002 Base-Backbone interact. energy: -0.088 local terms energy: -128.473724 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -450.060501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.060501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.060501 (E_RNA) where: Base-Base interactions energy: -322.407 where: short stacking energy: -124.564 Base-Backbone interact. energy: 1.250 local terms energy: -128.903338 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -365.509474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.509474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.509474 (E_RNA) where: Base-Base interactions energy: -249.188 where: short stacking energy: -116.180 Base-Backbone interact. energy: -0.031 local terms energy: -116.290188 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -31.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -393.120386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.120386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.120386 (E_RNA) where: Base-Base interactions energy: -277.607 where: short stacking energy: -112.327 Base-Backbone interact. energy: -0.471 local terms energy: -115.042614 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -30.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -321.771893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.771893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.771893 (E_RNA) where: Base-Base interactions energy: -214.068 where: short stacking energy: -96.201 Base-Backbone interact. energy: -0.311 local terms energy: -107.393523 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -24.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -243.281050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.281050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.281050 (E_RNA) where: Base-Base interactions energy: -150.116 where: short stacking energy: -67.345 Base-Backbone interact. energy: -0.761 local terms energy: -92.404416 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -8.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -130.634925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.634925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.634925 (E_RNA) where: Base-Base interactions energy: -43.262 where: short stacking energy: -35.850 Base-Backbone interact. energy: -0.412 local terms energy: -86.960992 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: 1.581 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: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -482.595822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.595822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.595822 (E_RNA) where: Base-Base interactions energy: -345.459 where: short stacking energy: -148.564 Base-Backbone interact. energy: -0.125 local terms energy: -137.011390 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -26.187 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: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -469.663953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.663953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.663953 (E_RNA) where: Base-Base interactions energy: -326.485 where: short stacking energy: -139.408 Base-Backbone interact. energy: -0.017 local terms energy: -143.161177 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -41.327 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: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -447.913488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.913488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.913488 (E_RNA) where: Base-Base interactions energy: -321.432 where: short stacking energy: -127.937 Base-Backbone interact. energy: -0.283 local terms energy: -126.198464 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -18.857 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: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -466.176181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.176181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.176181 (E_RNA) where: Base-Base interactions energy: -328.249 where: short stacking energy: -134.375 Base-Backbone interact. energy: -0.345 local terms energy: -137.582256 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -19.467 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: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -442.046355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.046355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.046355 (E_RNA) where: Base-Base interactions energy: -313.611 where: short stacking energy: -125.009 Base-Backbone interact. energy: -0.175 local terms energy: -128.259586 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -35.896 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: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -353.785313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.785313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.785313 (E_RNA) where: Base-Base interactions energy: -241.396 where: short stacking energy: -110.314 Base-Backbone interact. energy: -0.950 local terms energy: -111.439143 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -30.462 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: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -377.066595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.066595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.066595 (E_RNA) where: Base-Base interactions energy: -265.221 where: short stacking energy: -115.511 Base-Backbone interact. energy: -0.427 local terms energy: -111.418376 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -348.398172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.398172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.398172 (E_RNA) where: Base-Base interactions energy: -233.475 where: short stacking energy: -113.859 Base-Backbone interact. energy: -2.387 local terms energy: -112.536023 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -29.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -251.315900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.315900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.315900 (E_RNA) where: Base-Base interactions energy: -155.532 where: short stacking energy: -75.547 Base-Backbone interact. energy: -0.295 local terms energy: -95.488891 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -9.417 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -18.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -143.757633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.757633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.757633 (E_RNA) where: Base-Base interactions energy: -70.061 where: short stacking energy: -56.091 Base-Backbone interact. energy: -0.644 local terms energy: -73.052725 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -12.692 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -12.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -482.536473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.536473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.536473 (E_RNA) where: Base-Base interactions energy: -346.945 where: short stacking energy: -146.386 Base-Backbone interact. energy: -0.163 local terms energy: -135.427609 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -460.736515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.736515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.736515 (E_RNA) where: Base-Base interactions energy: -325.286 where: short stacking energy: -138.405 Base-Backbone interact. energy: -0.693 local terms energy: -134.757698 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -463.254320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.254320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.254320 (E_RNA) where: Base-Base interactions energy: -323.442 where: short stacking energy: -142.849 Base-Backbone interact. energy: -1.062 local terms energy: -138.750544 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -457.648580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.648580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.648580 (E_RNA) where: Base-Base interactions energy: -332.316 where: short stacking energy: -141.159 Base-Backbone interact. energy: -0.360 local terms energy: -124.973001 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -452.929673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.929673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.929673 (E_RNA) where: Base-Base interactions energy: -307.364 where: short stacking energy: -126.484 Base-Backbone interact. energy: -0.650 local terms energy: -144.915456 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -392.591863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.591863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.591863 (E_RNA) where: Base-Base interactions energy: -276.766 where: short stacking energy: -114.894 Base-Backbone interact. energy: -0.223 local terms energy: -115.602410 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -29.884 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: 109 Temperature: 1.200000 Total energy: -333.189683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.189683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.189683 (E_RNA) where: Base-Base interactions energy: -216.777 where: short stacking energy: -107.029 Base-Backbone interact. energy: -0.690 local terms energy: -115.723435 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -27.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -338.105209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.105209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.105209 (E_RNA) where: Base-Base interactions energy: -224.261 where: short stacking energy: -101.554 Base-Backbone interact. energy: -1.469 local terms energy: -112.375357 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -257.010876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.010876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.010876 (E_RNA) where: Base-Base interactions energy: -165.199 where: short stacking energy: -74.259 Base-Backbone interact. energy: -0.531 local terms energy: -91.281034 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -9.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -123.844071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.844071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.844071 (E_RNA) where: Base-Base interactions energy: -55.516 where: short stacking energy: -27.500 Base-Backbone interact. energy: -0.495 local terms energy: -67.832209 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: 7.483 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: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -479.836304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.836304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.836304 (E_RNA) where: Base-Base interactions energy: -336.892 where: short stacking energy: -140.812 Base-Backbone interact. energy: -0.763 local terms energy: -142.181291 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -451.294106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.294106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.294106 (E_RNA) where: Base-Base interactions energy: -310.006 where: short stacking energy: -128.083 Base-Backbone interact. energy: -1.308 local terms energy: -139.980451 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -458.861299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.861299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.861299 (E_RNA) where: Base-Base interactions energy: -326.374 where: short stacking energy: -140.950 Base-Backbone interact. energy: -0.017 local terms energy: -132.469986 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -19.968 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: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -451.500105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.500105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.500105 (E_RNA) where: Base-Base interactions energy: -324.357 where: short stacking energy: -130.572 Base-Backbone interact. energy: -0.331 local terms energy: -126.811836 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -455.146976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.146976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.146976 (E_RNA) where: Base-Base interactions energy: -321.100 where: short stacking energy: -136.152 Base-Backbone interact. energy: -0.101 local terms energy: -133.945980 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -37.608 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: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -399.910879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.910879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.910879 (E_RNA) where: Base-Base interactions energy: -293.601 where: short stacking energy: -116.886 Base-Backbone interact. energy: -0.041 local terms energy: -106.268913 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -27.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -344.795878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.795878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.795878 (E_RNA) where: Base-Base interactions energy: -217.617 where: short stacking energy: -94.411 Base-Backbone interact. energy: -0.746 local terms energy: -126.433611 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -20.134 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: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -344.075624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.075624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.075624 (E_RNA) where: Base-Base interactions energy: -235.083 where: short stacking energy: -98.839 Base-Backbone interact. energy: -0.406 local terms energy: -108.586296 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -26.991 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: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -254.747571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.747571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.747571 (E_RNA) where: Base-Base interactions energy: -155.464 where: short stacking energy: -71.927 Base-Backbone interact. energy: 0.578 local terms energy: -99.861709 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -15.451 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: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -164.405388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.405388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.405388 (E_RNA) where: Base-Base interactions energy: -76.069 where: short stacking energy: -52.520 Base-Backbone interact. energy: -1.044 local terms energy: -87.291875 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -12.242 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: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -483.127707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.127707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.127707 (E_RNA) where: Base-Base interactions energy: -345.034 where: short stacking energy: -148.019 Base-Backbone interact. energy: -0.015 local terms energy: -138.078098 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -20.639 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: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -467.711095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.711095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.711095 (E_RNA) where: Base-Base interactions energy: -331.857 where: short stacking energy: -130.536 Base-Backbone interact. energy: -0.032 local terms energy: -135.821741 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -464.212151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.212151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.212151 (E_RNA) where: Base-Base interactions energy: -328.641 where: short stacking energy: -139.811 Base-Backbone interact. energy: -0.014 local terms energy: -135.557595 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -444.087071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.087071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.087071 (E_RNA) where: Base-Base interactions energy: -302.930 where: short stacking energy: -129.311 Base-Backbone interact. energy: -0.461 local terms energy: -140.696178 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -21.203 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: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -427.529959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.529959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.529959 (E_RNA) where: Base-Base interactions energy: -300.258 where: short stacking energy: -126.343 Base-Backbone interact. energy: -0.152 local terms energy: -127.120412 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -35.236 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: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -383.476645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.476645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.476645 (E_RNA) where: Base-Base interactions energy: -277.623 where: short stacking energy: -109.248 Base-Backbone interact. energy: 0.041 local terms energy: -105.894484 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -25.410 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: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -321.430566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.430566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.430566 (E_RNA) where: Base-Base interactions energy: -215.526 where: short stacking energy: -84.523 Base-Backbone interact. energy: -1.633 local terms energy: -104.271491 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -22.749 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: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -354.186320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.186320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.186320 (E_RNA) where: Base-Base interactions energy: -235.303 where: short stacking energy: -110.816 Base-Backbone interact. energy: -0.265 local terms energy: -118.618471 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -18.706 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: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -253.142027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.142027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.142027 (E_RNA) where: Base-Base interactions energy: -157.017 where: short stacking energy: -72.798 Base-Backbone interact. energy: -0.656 local terms energy: -95.468818 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -14.165 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: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -142.560675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.560675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.560675 (E_RNA) where: Base-Base interactions energy: -56.146 where: short stacking energy: -52.837 Base-Backbone interact. energy: -0.569 local terms energy: -85.845605 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -4.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -477.898580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.898580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.898580 (E_RNA) where: Base-Base interactions energy: -332.517 where: short stacking energy: -131.004 Base-Backbone interact. energy: -0.195 local terms energy: -145.187101 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -41.560 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: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -472.441714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.441714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.441714 (E_RNA) where: Base-Base interactions energy: -340.960 where: short stacking energy: -136.606 Base-Backbone interact. energy: -0.240 local terms energy: -131.241807 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -18.061 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: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -451.209384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.209384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.209384 (E_RNA) where: Base-Base interactions energy: -312.689 where: short stacking energy: -139.583 Base-Backbone interact. energy: -0.106 local terms energy: -138.414557 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -446.750896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.750896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.750896 (E_RNA) where: Base-Base interactions energy: -304.320 where: short stacking energy: -127.988 Base-Backbone interact. energy: -0.463 local terms energy: -141.968411 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -444.046008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.046008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.046008 (E_RNA) where: Base-Base interactions energy: -326.878 where: short stacking energy: -127.824 Base-Backbone interact. energy: -0.032 local terms energy: -117.135903 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -398.386207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.386207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.386207 (E_RNA) where: Base-Base interactions energy: -265.718 where: short stacking energy: -107.119 Base-Backbone interact. energy: -0.101 local terms energy: -132.566673 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -16.921 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: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -358.738257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.738257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.738257 (E_RNA) where: Base-Base interactions energy: -238.188 where: short stacking energy: -93.419 Base-Backbone interact. energy: -0.347 local terms energy: -120.203614 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -29.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -334.954962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.954962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.954962 (E_RNA) where: Base-Base interactions energy: -221.744 where: short stacking energy: -91.942 Base-Backbone interact. energy: -0.393 local terms energy: -112.818657 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -28.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -150.466285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.466285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.466285 (E_RNA) where: Base-Base interactions energy: -66.629 where: short stacking energy: -51.377 Base-Backbone interact. energy: -0.317 local terms energy: -83.520378 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -5.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -266.375052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.375052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.375052 (E_RNA) where: Base-Base interactions energy: -165.016 where: short stacking energy: -80.961 Base-Backbone interact. energy: -0.240 local terms energy: -101.118969 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -19.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -469.976113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.976113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.976113 (E_RNA) where: Base-Base interactions energy: -331.399 where: short stacking energy: -135.380 Base-Backbone interact. energy: -0.013 local terms energy: -138.564839 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -22.121 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: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -481.397993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.397993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.397993 (E_RNA) where: Base-Base interactions energy: -340.461 where: short stacking energy: -137.703 Base-Backbone interact. energy: -0.331 local terms energy: -140.605340 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -37.954 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: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -441.013259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.013259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.013259 (E_RNA) where: Base-Base interactions energy: -301.262 where: short stacking energy: -129.622 Base-Backbone interact. energy: -0.277 local terms energy: -139.473820 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -462.460962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.460962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.460962 (E_RNA) where: Base-Base interactions energy: -331.399 where: short stacking energy: -142.658 Base-Backbone interact. energy: -0.245 local terms energy: -130.816178 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -38.434 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: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -440.173245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.173245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.173245 (E_RNA) where: Base-Base interactions energy: -308.297 where: short stacking energy: -123.272 Base-Backbone interact. energy: -0.566 local terms energy: -131.309407 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -31.961 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: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -373.380274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.380274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.380274 (E_RNA) where: Base-Base interactions energy: -257.389 where: short stacking energy: -114.937 Base-Backbone interact. energy: -0.057 local terms energy: -115.933405 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -382.067160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.067160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.067160 (E_RNA) where: Base-Base interactions energy: -264.813 where: short stacking energy: -93.169 Base-Backbone interact. energy: -0.700 local terms energy: -116.554362 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -26.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -315.388550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.388550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.388550 (E_RNA) where: Base-Base interactions energy: -209.123 where: short stacking energy: -91.714 Base-Backbone interact. energy: 0.544 local terms energy: -106.809273 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -22.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -189.305050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.305050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.305050 (E_RNA) where: Base-Base interactions energy: -120.580 where: short stacking energy: -47.986 Base-Backbone interact. energy: -1.164 local terms energy: -67.560654 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: 0.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -247.386748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.386748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.386748 (E_RNA) where: Base-Base interactions energy: -154.373 where: short stacking energy: -68.053 Base-Backbone interact. energy: -0.515 local terms energy: -92.498004 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -14.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -473.071804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.071804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.071804 (E_RNA) where: Base-Base interactions energy: -337.892 where: short stacking energy: -140.735 Base-Backbone interact. energy: -0.848 local terms energy: -134.331645 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -460.215215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.215215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.215215 (E_RNA) where: Base-Base interactions energy: -332.430 where: short stacking energy: -132.750 Base-Backbone interact. energy: -0.320 local terms energy: -127.465782 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -16.845 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: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -455.451688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.451688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.451688 (E_RNA) where: Base-Base interactions energy: -326.513 where: short stacking energy: -133.285 Base-Backbone interact. energy: 0.032 local terms energy: -128.970305 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -415.437065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.437065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.437065 (E_RNA) where: Base-Base interactions energy: -287.073 where: short stacking energy: -133.805 Base-Backbone interact. energy: -1.798 local terms energy: -126.566922 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -444.660155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.660155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.660155 (E_RNA) where: Base-Base interactions energy: -316.221 where: short stacking energy: -135.508 Base-Backbone interact. energy: -0.634 local terms energy: -127.805069 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -35.014 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: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -330.003098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.003098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.003098 (E_RNA) where: Base-Base interactions energy: -207.523 where: short stacking energy: -105.704 Base-Backbone interact. energy: -0.543 local terms energy: -121.936515 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -338.472617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.472617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.472617 (E_RNA) where: Base-Base interactions energy: -225.922 where: short stacking energy: -98.962 Base-Backbone interact. energy: 0.207 local terms energy: -112.757798 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -23.455 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: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -321.659840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.659840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.659840 (E_RNA) where: Base-Base interactions energy: -220.178 where: short stacking energy: -90.660 Base-Backbone interact. energy: -0.540 local terms energy: -100.941259 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -19.226 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: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -268.271349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.271349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.271349 (E_RNA) where: Base-Base interactions energy: -166.764 where: short stacking energy: -87.466 Base-Backbone interact. energy: -0.259 local terms energy: -101.248624 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -20.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -215.800885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.800885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.800885 (E_RNA) where: Base-Base interactions energy: -130.992 where: short stacking energy: -65.642 Base-Backbone interact. energy: 0.011 local terms energy: -84.819706 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -5.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -474.252317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.252317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.252317 (E_RNA) where: Base-Base interactions energy: -329.847 where: short stacking energy: -138.147 Base-Backbone interact. energy: -0.072 local terms energy: -144.332486 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -459.830661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.830661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.830661 (E_RNA) where: Base-Base interactions energy: -322.795 where: short stacking energy: -133.577 Base-Backbone interact. energy: -0.530 local terms energy: -136.504729 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -41.075 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: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -457.430565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.430565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.430565 (E_RNA) where: Base-Base interactions energy: -323.379 where: short stacking energy: -130.523 Base-Backbone interact. energy: -0.275 local terms energy: -133.776281 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -33.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -443.007502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.007502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.007502 (E_RNA) where: Base-Base interactions energy: -315.957 where: short stacking energy: -132.376 Base-Backbone interact. energy: -0.059 local terms energy: -126.991690 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -34.098 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: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -430.534520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.534520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.534520 (E_RNA) where: Base-Base interactions energy: -302.054 where: short stacking energy: -135.553 Base-Backbone interact. energy: -0.067 local terms energy: -128.413450 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -353.585815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.585815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.585815 (E_RNA) where: Base-Base interactions energy: -239.863 where: short stacking energy: -105.955 Base-Backbone interact. energy: -1.174 local terms energy: -112.548693 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -25.885 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: 115 Temperature: 1.200000 Total energy: -331.421745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.421745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.421745 (E_RNA) where: Base-Base interactions energy: -221.496 where: short stacking energy: -104.132 Base-Backbone interact. energy: -1.464 local terms energy: -108.461746 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -24.104 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: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -322.511470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.511470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.511470 (E_RNA) where: Base-Base interactions energy: -223.976 where: short stacking energy: -89.648 Base-Backbone interact. energy: 1.175 local terms energy: -99.710859 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -17.026 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: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -245.930657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.930657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.930657 (E_RNA) where: Base-Base interactions energy: -153.969 where: short stacking energy: -68.350 Base-Backbone interact. energy: -0.347 local terms energy: -91.614118 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -12.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -197.449487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.449487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.449487 (E_RNA) where: Base-Base interactions energy: -120.642 where: short stacking energy: -47.243 Base-Backbone interact. energy: 0.398 local terms energy: -77.205293 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -6.269 tors. eta vs tors. theta energy: -3.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -483.724077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.724077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.724077 (E_RNA) where: Base-Base interactions energy: -343.039 where: short stacking energy: -140.572 Base-Backbone interact. energy: -0.021 local terms energy: -140.664815 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -473.378355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.378355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.378355 (E_RNA) where: Base-Base interactions energy: -332.897 where: short stacking energy: -138.670 Base-Backbone interact. energy: -0.058 local terms energy: -140.423738 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -449.472923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.472923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.472923 (E_RNA) where: Base-Base interactions energy: -316.838 where: short stacking energy: -128.366 Base-Backbone interact. energy: -0.502 local terms energy: -132.132472 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -440.752156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.752156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.752156 (E_RNA) where: Base-Base interactions energy: -307.292 where: short stacking energy: -125.623 Base-Backbone interact. energy: -1.047 local terms energy: -132.412695 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -32.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -427.491684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.491684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.491684 (E_RNA) where: Base-Base interactions energy: -306.599 where: short stacking energy: -122.366 Base-Backbone interact. energy: -0.318 local terms energy: -120.574190 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -33.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -369.722626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.722626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.722626 (E_RNA) where: Base-Base interactions energy: -254.435 where: short stacking energy: -105.953 Base-Backbone interact. energy: -1.958 local terms energy: -113.329932 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -26.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -343.840023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.840023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.840023 (E_RNA) where: Base-Base interactions energy: -230.473 where: short stacking energy: -113.954 Base-Backbone interact. energy: -0.654 local terms energy: -112.713127 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -15.447 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: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -291.455119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.455119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.455119 (E_RNA) where: Base-Base interactions energy: -173.919 where: short stacking energy: -78.646 Base-Backbone interact. energy: -0.578 local terms energy: -116.958410 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -15.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -266.297956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.297956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.297956 (E_RNA) where: Base-Base interactions energy: -160.667 where: short stacking energy: -81.622 Base-Backbone interact. energy: -1.143 local terms energy: -104.487946 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -21.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -214.585982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.585982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.585982 (E_RNA) where: Base-Base interactions energy: -128.640 where: short stacking energy: -60.244 Base-Backbone interact. energy: -0.442 local terms energy: -85.503432 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -8.640 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: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -472.502811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.502811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.502811 (E_RNA) where: Base-Base interactions energy: -331.582 where: short stacking energy: -137.726 Base-Backbone interact. energy: -0.109 local terms energy: -140.811489 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -467.850201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.850201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.850201 (E_RNA) where: Base-Base interactions energy: -323.357 where: short stacking energy: -135.996 Base-Backbone interact. energy: -1.421 local terms energy: -143.071804 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -466.783460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.783460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.783460 (E_RNA) where: Base-Base interactions energy: -327.413 where: short stacking energy: -132.034 Base-Backbone interact. energy: -0.315 local terms energy: -139.055267 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -42.054 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: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -442.002081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.002081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.002081 (E_RNA) where: Base-Base interactions energy: -314.915 where: short stacking energy: -126.875 Base-Backbone interact. energy: -0.177 local terms energy: -126.910697 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -21.656 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: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -428.274761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.274761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.274761 (E_RNA) where: Base-Base interactions energy: -294.087 where: short stacking energy: -128.074 Base-Backbone interact. energy: -0.082 local terms energy: -134.106591 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -37.674 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: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -352.224083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.224083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.224083 (E_RNA) where: Base-Base interactions energy: -251.723 where: short stacking energy: -116.417 Base-Backbone interact. energy: -1.600 local terms energy: -98.900799 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -360.884036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.884036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.884036 (E_RNA) where: Base-Base interactions energy: -234.438 where: short stacking energy: -108.428 Base-Backbone interact. energy: -0.097 local terms energy: -126.349087 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -277.526889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.526889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.526889 (E_RNA) where: Base-Base interactions energy: -178.237 where: short stacking energy: -78.630 Base-Backbone interact. energy: -0.564 local terms energy: -98.725179 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -18.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -269.794719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.794719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.794719 (E_RNA) where: Base-Base interactions energy: -165.606 where: short stacking energy: -89.916 Base-Backbone interact. energy: -1.078 local terms energy: -103.110271 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -20.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -236.713172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.713172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.713172 (E_RNA) where: Base-Base interactions energy: -153.935 where: short stacking energy: -72.000 Base-Backbone interact. energy: -0.750 local terms energy: -82.029080 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -16.472 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: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -464.011398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.011398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.011398 (E_RNA) where: Base-Base interactions energy: -331.173 where: short stacking energy: -144.082 Base-Backbone interact. energy: 0.224 local terms energy: -133.061901 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -35.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -467.649636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.649636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.649636 (E_RNA) where: Base-Base interactions energy: -333.914 where: short stacking energy: -136.532 Base-Backbone interact. energy: -0.269 local terms energy: -133.466339 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -462.732569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.732569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.732569 (E_RNA) where: Base-Base interactions energy: -319.086 where: short stacking energy: -130.997 Base-Backbone interact. energy: -0.036 local terms energy: -143.610823 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -40.129 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: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -458.552930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.552930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.552930 (E_RNA) where: Base-Base interactions energy: -325.372 where: short stacking energy: -139.111 Base-Backbone interact. energy: -0.100 local terms energy: -133.080875 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -427.570972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.570972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.570972 (E_RNA) where: Base-Base interactions energy: -297.745 where: short stacking energy: -124.923 Base-Backbone interact. energy: 1.695 local terms energy: -131.520394 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -32.309 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: 118 Temperature: 1.150000 Total energy: -370.995067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.995067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.995067 (E_RNA) where: Base-Base interactions energy: -244.557 where: short stacking energy: -107.743 Base-Backbone interact. energy: -1.449 local terms energy: -124.988406 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -358.886562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.886562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.886562 (E_RNA) where: Base-Base interactions energy: -236.865 where: short stacking energy: -102.967 Base-Backbone interact. energy: -0.278 local terms energy: -121.743523 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -31.880 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: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -258.711023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.711023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.711023 (E_RNA) where: Base-Base interactions energy: -155.940 where: short stacking energy: -67.276 Base-Backbone interact. energy: -0.354 local terms energy: -102.416702 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -17.891 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: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -266.332485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.332485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.332485 (E_RNA) where: Base-Base interactions energy: -154.574 where: short stacking energy: -81.681 Base-Backbone interact. energy: -2.088 local terms energy: -109.670764 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -23.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -152.482125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.482125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.482125 (E_RNA) where: Base-Base interactions energy: -77.615 where: short stacking energy: -44.850 Base-Backbone interact. energy: -0.651 local terms energy: -74.216234 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -8.459 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: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -481.927905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.927905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.927905 (E_RNA) where: Base-Base interactions energy: -329.013 where: short stacking energy: -141.703 Base-Backbone interact. energy: -0.186 local terms energy: -152.729030 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -476.252300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.252300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.252300 (E_RNA) where: Base-Base interactions energy: -332.208 where: short stacking energy: -144.545 Base-Backbone interact. energy: -0.008 local terms energy: -144.035968 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -461.021827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.021827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.021827 (E_RNA) where: Base-Base interactions energy: -332.595 where: short stacking energy: -136.669 Base-Backbone interact. energy: -0.013 local terms energy: -128.414055 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -13.015 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: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -455.481444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.481444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.481444 (E_RNA) where: Base-Base interactions energy: -333.087 where: short stacking energy: -134.342 Base-Backbone interact. energy: 0.596 local terms energy: -122.989725 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -30.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -429.210491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.210491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.210491 (E_RNA) where: Base-Base interactions energy: -310.985 where: short stacking energy: -134.283 Base-Backbone interact. energy: -0.116 local terms energy: -118.109402 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -16.266 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: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -366.897290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.897290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.897290 (E_RNA) where: Base-Base interactions energy: -247.596 where: short stacking energy: -110.632 Base-Backbone interact. energy: -0.164 local terms energy: -119.137625 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -30.337 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: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -353.328399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.328399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.328399 (E_RNA) where: Base-Base interactions energy: -239.037 where: short stacking energy: -103.397 Base-Backbone interact. energy: -0.354 local terms energy: -113.936997 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -30.683 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: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -257.652709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.652709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.652709 (E_RNA) where: Base-Base interactions energy: -168.140 where: short stacking energy: -83.600 Base-Backbone interact. energy: -0.245 local terms energy: -89.267359 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -16.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -205.845057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.845057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.845057 (E_RNA) where: Base-Base interactions energy: -124.554 where: short stacking energy: -57.801 Base-Backbone interact. energy: -2.500 local terms energy: -78.790934 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -5.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -130.959813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.959813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.959813 (E_RNA) where: Base-Base interactions energy: -55.637 where: short stacking energy: -55.293 Base-Backbone interact. energy: -0.371 local terms energy: -74.952105 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -5.780 tors. eta vs tors. theta energy: -7.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -471.569090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.569090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.569090 (E_RNA) where: Base-Base interactions energy: -330.623 where: short stacking energy: -138.026 Base-Backbone interact. energy: -0.216 local terms energy: -140.729621 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -42.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -476.489712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.489712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.489712 (E_RNA) where: Base-Base interactions energy: -338.162 where: short stacking energy: -137.479 Base-Backbone interact. energy: -0.005 local terms energy: -138.323228 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -447.590596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.590596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.590596 (E_RNA) where: Base-Base interactions energy: -321.538 where: short stacking energy: -130.867 Base-Backbone interact. energy: -0.134 local terms energy: -125.918193 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -456.332705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.332705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.332705 (E_RNA) where: Base-Base interactions energy: -321.877 where: short stacking energy: -131.788 Base-Backbone interact. energy: -0.005 local terms energy: -134.450894 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -431.984372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.984372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.984372 (E_RNA) where: Base-Base interactions energy: -313.051 where: short stacking energy: -122.053 Base-Backbone interact. energy: -0.060 local terms energy: -118.873735 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -28.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -358.431698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.431698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.431698 (E_RNA) where: Base-Base interactions energy: -240.893 where: short stacking energy: -115.598 Base-Backbone interact. energy: -0.938 local terms energy: -116.601381 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -31.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -369.381200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.381200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.381200 (E_RNA) where: Base-Base interactions energy: -243.532 where: short stacking energy: -104.880 Base-Backbone interact. energy: -0.116 local terms energy: -125.733047 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -17.374 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: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -263.643579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.643579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.643579 (E_RNA) where: Base-Base interactions energy: -150.628 where: short stacking energy: -74.788 Base-Backbone interact. energy: -0.277 local terms energy: -112.738677 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -18.676 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: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -196.737860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.737860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.737860 (E_RNA) where: Base-Base interactions energy: -103.128 where: short stacking energy: -54.148 Base-Backbone interact. energy: -0.996 local terms energy: -92.613743 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -4.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -128.036026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.036026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.036026 (E_RNA) where: Base-Base interactions energy: -44.665 where: short stacking energy: -41.128 Base-Backbone interact. energy: -0.332 local terms energy: -83.039015 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -2.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -478.361775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.361775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.361775 (E_RNA) where: Base-Base interactions energy: -339.539 where: short stacking energy: -138.454 Base-Backbone interact. energy: -0.675 local terms energy: -138.148016 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -465.945358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.945358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.945358 (E_RNA) where: Base-Base interactions energy: -324.411 where: short stacking energy: -132.414 Base-Backbone interact. energy: -0.004 local terms energy: -141.530610 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -457.827595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.827595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.827595 (E_RNA) where: Base-Base interactions energy: -322.646 where: short stacking energy: -135.999 Base-Backbone interact. energy: 0.079 local terms energy: -135.261165 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -446.526010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.526010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.526010 (E_RNA) where: Base-Base interactions energy: -319.385 where: short stacking energy: -131.882 Base-Backbone interact. energy: -0.176 local terms energy: -126.964343 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -37.923 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: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -431.702992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.702992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.702992 (E_RNA) where: Base-Base interactions energy: -303.200 where: short stacking energy: -133.104 Base-Backbone interact. energy: -0.011 local terms energy: -128.492180 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -367.406750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.406750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.406750 (E_RNA) where: Base-Base interactions energy: -252.584 where: short stacking energy: -114.842 Base-Backbone interact. energy: -0.722 local terms energy: -114.101010 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -343.896215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.896215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.896215 (E_RNA) where: Base-Base interactions energy: -226.422 where: short stacking energy: -103.326 Base-Backbone interact. energy: -0.078 local terms energy: -117.396051 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -29.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -261.649326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.649326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.649326 (E_RNA) where: Base-Base interactions energy: -151.840 where: short stacking energy: -77.297 Base-Backbone interact. energy: 1.447 local terms energy: -111.256497 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -15.770 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: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -197.920432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.920432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.920432 (E_RNA) where: Base-Base interactions energy: -119.007 where: short stacking energy: -41.202 Base-Backbone interact. energy: -1.324 local terms energy: -77.588736 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -11.867 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -5.946 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: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -128.429284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.429284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.429284 (E_RNA) where: Base-Base interactions energy: -52.030 where: short stacking energy: -37.901 Base-Backbone interact. energy: 2.198 local terms energy: -78.597359 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: 6.667 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: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -459.284377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.284377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.284377 (E_RNA) where: Base-Base interactions energy: -317.089 where: short stacking energy: -127.816 Base-Backbone interact. energy: -1.078 local terms energy: -141.117405 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -474.451382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.451382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.451382 (E_RNA) where: Base-Base interactions energy: -338.965 where: short stacking energy: -140.313 Base-Backbone interact. energy: -0.260 local terms energy: -135.225953 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -462.269264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.269264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.269264 (E_RNA) where: Base-Base interactions energy: -322.045 where: short stacking energy: -133.510 Base-Backbone interact. energy: -0.242 local terms energy: -139.982623 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -448.381152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.381152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.381152 (E_RNA) where: Base-Base interactions energy: -310.973 where: short stacking energy: -135.833 Base-Backbone interact. energy: -0.100 local terms energy: -137.308411 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -38.722 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: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -422.378916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.378916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.378916 (E_RNA) where: Base-Base interactions energy: -305.469 where: short stacking energy: -125.746 Base-Backbone interact. energy: -0.673 local terms energy: -116.237098 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -28.926 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: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -351.993824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.993824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.993824 (E_RNA) where: Base-Base interactions energy: -218.604 where: short stacking energy: -100.927 Base-Backbone interact. energy: -0.098 local terms energy: -133.292357 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -349.539262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.539262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.539262 (E_RNA) where: Base-Base interactions energy: -240.391 where: short stacking energy: -104.984 Base-Backbone interact. energy: -0.258 local terms energy: -108.890001 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -12.744 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -29.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -262.659527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.659527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.659527 (E_RNA) where: Base-Base interactions energy: -166.916 where: short stacking energy: -86.977 Base-Backbone interact. energy: -0.487 local terms energy: -95.256808 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -17.463 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: 122 Temperature: 1.300000 Total energy: -226.072269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.072269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.072269 (E_RNA) where: Base-Base interactions energy: -137.212 where: short stacking energy: -60.247 Base-Backbone interact. energy: 0.841 local terms energy: -89.701497 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -5.475 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: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -140.822937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.822937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.822937 (E_RNA) where: Base-Base interactions energy: -54.310 where: short stacking energy: -54.310 Base-Backbone interact. energy: -0.172 local terms energy: -86.341056 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -3.494 tors. eta vs tors. theta energy: -12.640 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: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -469.852102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.852102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.852102 (E_RNA) where: Base-Base interactions energy: -335.113 where: short stacking energy: -139.137 Base-Backbone interact. energy: 1.612 local terms energy: -136.350963 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -36.223 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: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -466.453060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.453060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.453060 (E_RNA) where: Base-Base interactions energy: -319.677 where: short stacking energy: -130.562 Base-Backbone interact. energy: -0.290 local terms energy: -146.486380 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -38.415 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: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -434.480971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.480971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.480971 (E_RNA) where: Base-Base interactions energy: -300.436 where: short stacking energy: -121.269 Base-Backbone interact. energy: -0.460 local terms energy: -133.585140 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -33.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -452.841611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.841611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.841611 (E_RNA) where: Base-Base interactions energy: -317.241 where: short stacking energy: -136.781 Base-Backbone interact. energy: -0.403 local terms energy: -135.197500 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -407.628533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.628533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.628533 (E_RNA) where: Base-Base interactions energy: -284.630 where: short stacking energy: -121.000 Base-Backbone interact. energy: -1.392 local terms energy: -121.606409 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -21.449 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: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -355.931352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.931352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.931352 (E_RNA) where: Base-Base interactions energy: -233.174 where: short stacking energy: -111.676 Base-Backbone interact. energy: -0.767 local terms energy: -121.990561 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -30.222 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: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -328.848677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.848677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.848677 (E_RNA) where: Base-Base interactions energy: -203.406 where: short stacking energy: -101.862 Base-Backbone interact. energy: 0.051 local terms energy: -125.493134 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -32.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -281.230868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.230868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.230868 (E_RNA) where: Base-Base interactions energy: -168.599 where: short stacking energy: -85.394 Base-Backbone interact. energy: 0.593 local terms energy: -113.225777 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -23.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -239.371836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.371836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.371836 (E_RNA) where: Base-Base interactions energy: -148.166 where: short stacking energy: -72.440 Base-Backbone interact. energy: -0.393 local terms energy: -90.812162 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -17.488 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: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -138.711850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.711850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.711850 (E_RNA) where: Base-Base interactions energy: -65.172 where: short stacking energy: -46.095 Base-Backbone interact. energy: -0.181 local terms energy: -73.358681 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: 4.056 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: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -483.083324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.083324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.083324 (E_RNA) where: Base-Base interactions energy: -342.669 where: short stacking energy: -134.767 Base-Backbone interact. energy: -0.015 local terms energy: -140.399755 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -39.725 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: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -481.889025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.889025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.889025 (E_RNA) where: Base-Base interactions energy: -350.051 where: short stacking energy: -140.909 Base-Backbone interact. energy: -0.316 local terms energy: -131.521065 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -42.283 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: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -459.704643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.704643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.704643 (E_RNA) where: Base-Base interactions energy: -325.705 where: short stacking energy: -133.144 Base-Backbone interact. energy: -0.126 local terms energy: -133.873733 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -13.654 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: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -438.438484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.438484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.438484 (E_RNA) where: Base-Base interactions energy: -318.785 where: short stacking energy: -127.451 Base-Backbone interact. energy: -0.109 local terms energy: -119.544593 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -34.093 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: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -431.822845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.822845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.822845 (E_RNA) where: Base-Base interactions energy: -296.711 where: short stacking energy: -132.542 Base-Backbone interact. energy: -0.339 local terms energy: -134.772457 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -317.809235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.809235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.809235 (E_RNA) where: Base-Base interactions energy: -205.082 where: short stacking energy: -103.805 Base-Backbone interact. energy: -1.168 local terms energy: -111.559851 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -22.577 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: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -317.303116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.303116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.303116 (E_RNA) where: Base-Base interactions energy: -201.926 where: short stacking energy: -96.217 Base-Backbone interact. energy: 0.615 local terms energy: -115.991864 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -26.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -259.424342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.424342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.424342 (E_RNA) where: Base-Base interactions energy: -170.917 where: short stacking energy: -77.059 Base-Backbone interact. energy: -0.521 local terms energy: -87.987210 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -15.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -261.261646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.261646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.261646 (E_RNA) where: Base-Base interactions energy: -165.070 where: short stacking energy: -77.497 Base-Backbone interact. energy: -0.689 local terms energy: -95.502364 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -17.113 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: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -141.814254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.814254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.814254 (E_RNA) where: Base-Base interactions energy: -49.108 where: short stacking energy: -44.353 Base-Backbone interact. energy: -0.505 local terms energy: -92.201324 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -5.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -470.867061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.867061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.867061 (E_RNA) where: Base-Base interactions energy: -326.800 where: short stacking energy: -136.643 Base-Backbone interact. energy: -0.489 local terms energy: -143.577793 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -39.454 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: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -465.311582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.311582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.311582 (E_RNA) where: Base-Base interactions energy: -328.256 where: short stacking energy: -138.619 Base-Backbone interact. energy: -0.533 local terms energy: -136.522637 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -471.042683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.042683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.042683 (E_RNA) where: Base-Base interactions energy: -322.175 where: short stacking energy: -133.517 Base-Backbone interact. energy: -1.827 local terms energy: -147.040912 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -41.881 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: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -425.504526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.504526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.504526 (E_RNA) where: Base-Base interactions energy: -303.799 where: short stacking energy: -119.557 Base-Backbone interact. energy: 2.385 local terms energy: -124.089801 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -31.402 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: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -419.989244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.989244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.989244 (E_RNA) where: Base-Base interactions energy: -296.590 where: short stacking energy: -114.391 Base-Backbone interact. energy: -0.324 local terms energy: -123.075105 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -318.739098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.739098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.739098 (E_RNA) where: Base-Base interactions energy: -204.941 where: short stacking energy: -101.437 Base-Backbone interact. energy: 0.734 local terms energy: -114.531851 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -26.449 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: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -321.220661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.220661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.220661 (E_RNA) where: Base-Base interactions energy: -217.665 where: short stacking energy: -106.020 Base-Backbone interact. energy: -0.653 local terms energy: -102.902751 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -25.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -288.746207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.746207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.746207 (E_RNA) where: Base-Base interactions energy: -185.740 where: short stacking energy: -80.418 Base-Backbone interact. energy: -0.223 local terms energy: -102.783162 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -16.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -254.226397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.226397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.226397 (E_RNA) where: Base-Base interactions energy: -162.584 where: short stacking energy: -80.843 Base-Backbone interact. energy: -0.222 local terms energy: -91.420234 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -14.430 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: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -137.445061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.445061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.445061 (E_RNA) where: Base-Base interactions energy: -48.331 where: short stacking energy: -36.092 Base-Backbone interact. energy: -1.640 local terms energy: -87.474854 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: 1.081 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: 126 Temperature: 0.900000 Total energy: -477.945869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.945869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.945869 (E_RNA) where: Base-Base interactions energy: -338.311 where: short stacking energy: -140.055 Base-Backbone interact. energy: 0.052 local terms energy: -139.687051 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -35.943 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: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -470.370115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.370115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.370115 (E_RNA) where: Base-Base interactions energy: -335.795 where: short stacking energy: -137.657 Base-Backbone interact. energy: -0.352 local terms energy: -134.222956 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -37.991 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: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -460.682178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.682178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.682178 (E_RNA) where: Base-Base interactions energy: -335.332 where: short stacking energy: -140.089 Base-Backbone interact. energy: -0.189 local terms energy: -125.161351 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -18.420 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: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -433.351615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.351615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.351615 (E_RNA) where: Base-Base interactions energy: -311.717 where: short stacking energy: -125.207 Base-Backbone interact. energy: -0.246 local terms energy: -121.388482 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -33.666 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: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -428.859944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.859944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.859944 (E_RNA) where: Base-Base interactions energy: -308.132 where: short stacking energy: -131.367 Base-Backbone interact. energy: -0.050 local terms energy: -120.677658 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -33.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -347.567652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.567652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.567652 (E_RNA) where: Base-Base interactions energy: -231.754 where: short stacking energy: -101.004 Base-Backbone interact. energy: -0.257 local terms energy: -115.557181 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -27.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -291.278954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.278954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.278954 (E_RNA) where: Base-Base interactions energy: -182.330 where: short stacking energy: -91.827 Base-Backbone interact. energy: -0.032 local terms energy: -108.917378 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -14.282 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: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -270.770431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.770431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.770431 (E_RNA) where: Base-Base interactions energy: -169.534 where: short stacking energy: -85.160 Base-Backbone interact. energy: -0.346 local terms energy: -100.890245 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -14.885 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: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -245.386364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.386364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.386364 (E_RNA) where: Base-Base interactions energy: -161.620 where: short stacking energy: -70.466 Base-Backbone interact. energy: 1.604 local terms energy: -85.370420 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -13.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -127.161646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.161646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.161646 (E_RNA) where: Base-Base interactions energy: -55.772 where: short stacking energy: -56.624 Base-Backbone interact. energy: -0.030 local terms energy: -71.359634 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -485.338795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.338795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.338795 (E_RNA) where: Base-Base interactions energy: -334.355 where: short stacking energy: -137.723 Base-Backbone interact. energy: -0.744 local terms energy: -150.239444 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -22.171 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: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -465.797552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.797552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.797552 (E_RNA) where: Base-Base interactions energy: -329.097 where: short stacking energy: -140.720 Base-Backbone interact. energy: -1.424 local terms energy: -135.276420 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -41.236 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: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -471.240032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.240032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.240032 (E_RNA) where: Base-Base interactions energy: -326.913 where: short stacking energy: -136.967 Base-Backbone interact. energy: 0.068 local terms energy: -144.395274 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -35.702 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: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -443.417054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.417054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.417054 (E_RNA) where: Base-Base interactions energy: -306.870 where: short stacking energy: -120.652 Base-Backbone interact. energy: -1.533 local terms energy: -135.013935 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -36.769 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: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -430.582199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.582199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.582199 (E_RNA) where: Base-Base interactions energy: -296.894 where: short stacking energy: -127.355 Base-Backbone interact. energy: -0.213 local terms energy: -133.475616 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -34.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -341.041671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.041671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.041671 (E_RNA) where: Base-Base interactions energy: -218.402 where: short stacking energy: -105.236 Base-Backbone interact. energy: 0.322 local terms energy: -122.961343 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -26.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -263.661040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.661040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.661040 (E_RNA) where: Base-Base interactions energy: -158.511 where: short stacking energy: -89.968 Base-Backbone interact. energy: -0.596 local terms energy: -104.553979 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -17.396 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: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -249.051035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.051035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.051035 (E_RNA) where: Base-Base interactions energy: -153.601 where: short stacking energy: -88.743 Base-Backbone interact. energy: 0.543 local terms energy: -95.992501 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -18.292 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: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -281.610121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.610121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.610121 (E_RNA) where: Base-Base interactions energy: -184.120 where: short stacking energy: -80.412 Base-Backbone interact. energy: -0.021 local terms energy: -97.468837 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -18.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -160.947836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.947836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.947836 (E_RNA) where: Base-Base interactions energy: -85.194 where: short stacking energy: -53.746 Base-Backbone interact. energy: -1.276 local terms energy: -74.477648 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -2.971 tors. eta vs tors. theta energy: -6.161 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: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -469.341217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.341217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.341217 (E_RNA) where: Base-Base interactions energy: -327.562 where: short stacking energy: -133.932 Base-Backbone interact. energy: -0.759 local terms energy: -141.019867 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -21.159 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: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -466.075049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.075049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.075049 (E_RNA) where: Base-Base interactions energy: -325.202 where: short stacking energy: -128.621 Base-Backbone interact. energy: -0.288 local terms energy: -140.584851 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -458.482252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.482252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.482252 (E_RNA) where: Base-Base interactions energy: -320.342 where: short stacking energy: -128.160 Base-Backbone interact. energy: -0.019 local terms energy: -138.120870 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -32.503 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: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -462.274440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.274440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.274440 (E_RNA) where: Base-Base interactions energy: -340.317 where: short stacking energy: -139.751 Base-Backbone interact. energy: -0.180 local terms energy: -121.777183 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -41.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -398.235836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.235836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.235836 (E_RNA) where: Base-Base interactions energy: -294.008 where: short stacking energy: -114.870 Base-Backbone interact. energy: 3.402 local terms energy: -107.629621 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -23.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -341.346805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.346805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.346805 (E_RNA) where: Base-Base interactions energy: -222.142 where: short stacking energy: -109.910 Base-Backbone interact. energy: -0.097 local terms energy: -119.107386 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -15.351 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: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -257.185494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.185494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.185494 (E_RNA) where: Base-Base interactions energy: -157.381 where: short stacking energy: -79.621 Base-Backbone interact. energy: 1.567 local terms energy: -101.370587 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -15.484 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: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -288.385129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.385129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.385129 (E_RNA) where: Base-Base interactions energy: -184.355 where: short stacking energy: -77.166 Base-Backbone interact. energy: -1.402 local terms energy: -102.628824 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -17.409 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: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -332.976186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.976186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.976186 (E_RNA) where: Base-Base interactions energy: -233.427 where: short stacking energy: -88.937 Base-Backbone interact. energy: -0.973 local terms energy: -98.576398 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -30.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -127.578537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.578537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.578537 (E_RNA) where: Base-Base interactions energy: -54.994 where: short stacking energy: -41.365 Base-Backbone interact. energy: -0.458 local terms energy: -72.126294 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -2.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -467.232352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.232352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.232352 (E_RNA) where: Base-Base interactions energy: -333.753 where: short stacking energy: -136.762 Base-Backbone interact. energy: 0.909 local terms energy: -134.388124 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -473.567167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.567167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.567167 (E_RNA) where: Base-Base interactions energy: -339.643 where: short stacking energy: -135.173 Base-Backbone interact. energy: -0.260 local terms energy: -133.664241 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -39.025 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: 129 Temperature: 1.000000 Total energy: -462.413026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.413026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.413026 (E_RNA) where: Base-Base interactions energy: -319.806 where: short stacking energy: -133.070 Base-Backbone interact. energy: -0.260 local terms energy: -142.346512 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -39.373 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: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -450.050069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.050069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.050069 (E_RNA) where: Base-Base interactions energy: -314.124 where: short stacking energy: -134.521 Base-Backbone interact. energy: -0.047 local terms energy: -135.878772 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -409.954574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.954574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.954574 (E_RNA) where: Base-Base interactions energy: -288.961 where: short stacking energy: -122.324 Base-Backbone interact. energy: -0.835 local terms energy: -120.158805 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -10.417 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: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -335.024906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.024906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.024906 (E_RNA) where: Base-Base interactions energy: -217.812 where: short stacking energy: -106.803 Base-Backbone interact. energy: 0.000 local terms energy: -117.212866 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -27.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -272.009352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.009352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.009352 (E_RNA) where: Base-Base interactions energy: -165.777 where: short stacking energy: -84.772 Base-Backbone interact. energy: -0.185 local terms energy: -106.047259 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -17.924 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: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -368.805231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.805231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.805231 (E_RNA) where: Base-Base interactions energy: -243.535 where: short stacking energy: -117.196 Base-Backbone interact. energy: -0.342 local terms energy: -124.928144 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -262.400360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.400360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.400360 (E_RNA) where: Base-Base interactions energy: -157.487 where: short stacking energy: -67.200 Base-Backbone interact. energy: 0.405 local terms energy: -105.318316 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -10.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -147.040061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.040061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.040061 (E_RNA) where: Base-Base interactions energy: -69.956 where: short stacking energy: -55.541 Base-Backbone interact. energy: -0.283 local terms energy: -76.801249 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -8.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -480.003102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.003102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.003102 (E_RNA) where: Base-Base interactions energy: -337.362 where: short stacking energy: -131.834 Base-Backbone interact. energy: -0.100 local terms energy: -142.540824 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -35.280 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: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -449.860307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.860307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.860307 (E_RNA) where: Base-Base interactions energy: -315.046 where: short stacking energy: -132.723 Base-Backbone interact. energy: -0.313 local terms energy: -134.501966 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -33.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -463.653219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.653219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.653219 (E_RNA) where: Base-Base interactions energy: -324.278 where: short stacking energy: -134.704 Base-Backbone interact. energy: -0.750 local terms energy: -138.624985 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -455.509279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.509279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.509279 (E_RNA) where: Base-Base interactions energy: -317.686 where: short stacking energy: -134.771 Base-Backbone interact. energy: -0.996 local terms energy: -136.827340 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -35.967 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: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -410.476333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.476333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.476333 (E_RNA) where: Base-Base interactions energy: -287.327 where: short stacking energy: -122.119 Base-Backbone interact. energy: -0.290 local terms energy: -122.859559 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -29.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -340.752809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.752809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.752809 (E_RNA) where: Base-Base interactions energy: -233.452 where: short stacking energy: -105.077 Base-Backbone interact. energy: -0.522 local terms energy: -106.778245 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -23.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -358.074231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.074231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.074231 (E_RNA) where: Base-Base interactions energy: -243.944 where: short stacking energy: -116.558 Base-Backbone interact. energy: -0.573 local terms energy: -113.557548 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -16.005 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: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -260.364195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.364195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.364195 (E_RNA) where: Base-Base interactions energy: -157.336 where: short stacking energy: -86.459 Base-Backbone interact. energy: -0.153 local terms energy: -102.874855 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -24.582 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: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -249.060791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.060791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.060791 (E_RNA) where: Base-Base interactions energy: -166.435 where: short stacking energy: -78.580 Base-Backbone interact. energy: -0.799 local terms energy: -81.827528 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -15.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -134.294276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.294276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.294276 (E_RNA) where: Base-Base interactions energy: -45.940 where: short stacking energy: -43.058 Base-Backbone interact. energy: -0.233 local terms energy: -88.120588 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -2.551 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: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -478.520057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.520057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.520057 (E_RNA) where: Base-Base interactions energy: -336.647 where: short stacking energy: -133.416 Base-Backbone interact. energy: -0.046 local terms energy: -141.826860 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -21.333 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: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -470.342763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.342763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.342763 (E_RNA) where: Base-Base interactions energy: -339.627 where: short stacking energy: -145.533 Base-Backbone interact. energy: -0.033 local terms energy: -130.682561 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -25.378 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: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -467.626293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.626293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.626293 (E_RNA) where: Base-Base interactions energy: -337.890 where: short stacking energy: -142.350 Base-Backbone interact. energy: -0.108 local terms energy: -129.628260 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -450.978018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.978018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.978018 (E_RNA) where: Base-Base interactions energy: -323.452 where: short stacking energy: -128.112 Base-Backbone interact. energy: -0.366 local terms energy: -127.159823 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -419.338314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.338314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.338314 (E_RNA) where: Base-Base interactions energy: -297.532 where: short stacking energy: -121.316 Base-Backbone interact. energy: -0.805 local terms energy: -121.001543 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -11.961 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: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -373.452132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.452132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.452132 (E_RNA) where: Base-Base interactions energy: -246.001 where: short stacking energy: -109.377 Base-Backbone interact. energy: -0.276 local terms energy: -127.175118 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -14.641 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: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -347.555327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.555327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.555327 (E_RNA) where: Base-Base interactions energy: -227.940 where: short stacking energy: -106.369 Base-Backbone interact. energy: -1.448 local terms energy: -118.167441 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -27.310 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: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -253.921232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.921232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.921232 (E_RNA) where: Base-Base interactions energy: -151.563 where: short stacking energy: -81.034 Base-Backbone interact. energy: -0.252 local terms energy: -102.106265 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -14.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -260.243451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.243451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.243451 (E_RNA) where: Base-Base interactions energy: -155.843 where: short stacking energy: -65.924 Base-Backbone interact. energy: 0.473 local terms energy: -104.872940 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -10.152 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: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -148.602922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.602922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.602922 (E_RNA) where: Base-Base interactions energy: -56.305 where: short stacking energy: -47.515 Base-Backbone interact. energy: -1.310 local terms energy: -90.987873 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -6.877 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: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -478.998923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.998923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.998923 (E_RNA) where: Base-Base interactions energy: -333.439 where: short stacking energy: -148.488 Base-Backbone interact. energy: -0.598 local terms energy: -144.962087 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -42.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -478.637991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.637991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.637991 (E_RNA) where: Base-Base interactions energy: -325.954 where: short stacking energy: -139.573 Base-Backbone interact. energy: -0.182 local terms energy: -152.502190 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -461.405727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.405727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.405727 (E_RNA) where: Base-Base interactions energy: -327.250 where: short stacking energy: -140.199 Base-Backbone interact. energy: -0.002 local terms energy: -134.154520 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -40.566 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: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -461.138876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.138876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.138876 (E_RNA) where: Base-Base interactions energy: -325.934 where: short stacking energy: -135.522 Base-Backbone interact. energy: -0.682 local terms energy: -134.522306 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -404.127473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.127473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.127473 (E_RNA) where: Base-Base interactions energy: -296.965 where: short stacking energy: -119.022 Base-Backbone interact. energy: -0.567 local terms energy: -106.594977 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -29.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -377.363019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.363019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.363019 (E_RNA) where: Base-Base interactions energy: -256.906 where: short stacking energy: -115.101 Base-Backbone interact. energy: -0.945 local terms energy: -119.511707 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -28.443 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: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -326.075054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.075054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.075054 (E_RNA) where: Base-Base interactions energy: -209.067 where: short stacking energy: -106.819 Base-Backbone interact. energy: 0.313 local terms energy: -117.320883 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -251.749984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.749984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.749984 (E_RNA) where: Base-Base interactions energy: -156.392 where: short stacking energy: -76.178 Base-Backbone interact. energy: 2.612 local terms energy: -97.970415 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -14.300 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: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -255.214551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.214551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.214551 (E_RNA) where: Base-Base interactions energy: -158.460 where: short stacking energy: -79.686 Base-Backbone interact. energy: -0.862 local terms energy: -95.892744 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -13.638 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: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -129.140336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.140336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.140336 (E_RNA) where: Base-Base interactions energy: -43.948 where: short stacking energy: -43.574 Base-Backbone interact. energy: -0.166 local terms energy: -85.026656 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -1.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -482.393243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.393243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.393243 (E_RNA) where: Base-Base interactions energy: -334.929 where: short stacking energy: -140.798 Base-Backbone interact. energy: -0.587 local terms energy: -146.877068 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -465.701026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.701026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.701026 (E_RNA) where: Base-Base interactions energy: -329.082 where: short stacking energy: -132.645 Base-Backbone interact. energy: 1.572 local terms energy: -138.191438 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -466.783381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.783381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.783381 (E_RNA) where: Base-Base interactions energy: -323.144 where: short stacking energy: -134.733 Base-Backbone interact. energy: -0.011 local terms energy: -143.628323 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -417.772475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.772475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.772475 (E_RNA) where: Base-Base interactions energy: -284.724 where: short stacking energy: -125.868 Base-Backbone interact. energy: -0.004 local terms energy: -133.044089 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -452.570722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.570722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.570722 (E_RNA) where: Base-Base interactions energy: -309.912 where: short stacking energy: -134.661 Base-Backbone interact. energy: -0.028 local terms energy: -142.630558 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -374.356388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.356388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.356388 (E_RNA) where: Base-Base interactions energy: -246.409 where: short stacking energy: -115.130 Base-Backbone interact. energy: -0.008 local terms energy: -127.938708 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -320.495170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.495170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.495170 (E_RNA) where: Base-Base interactions energy: -205.795 where: short stacking energy: -104.021 Base-Backbone interact. energy: -0.388 local terms energy: -114.311623 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -28.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -269.536806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.536806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.536806 (E_RNA) where: Base-Base interactions energy: -164.452 where: short stacking energy: -88.304 Base-Backbone interact. energy: -0.147 local terms energy: -104.938188 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -16.846 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: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -248.910891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.910891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.910891 (E_RNA) where: Base-Base interactions energy: -159.975 where: short stacking energy: -78.583 Base-Backbone interact. energy: -0.472 local terms energy: -88.464030 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -15.941 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: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -129.852811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.852811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.852811 (E_RNA) where: Base-Base interactions energy: -41.523 where: short stacking energy: -36.012 Base-Backbone interact. energy: 0.341 local terms energy: -88.669947 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -4.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -476.086283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.086283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.086283 (E_RNA) where: Base-Base interactions energy: -348.091 where: short stacking energy: -141.420 Base-Backbone interact. energy: -0.378 local terms energy: -127.617939 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -485.418013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.418013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.418013 (E_RNA) where: Base-Base interactions energy: -340.910 where: short stacking energy: -140.489 Base-Backbone interact. energy: -0.737 local terms energy: -143.771493 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -40.122 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: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -443.228808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.228808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.228808 (E_RNA) where: Base-Base interactions energy: -309.026 where: short stacking energy: -132.100 Base-Backbone interact. energy: -0.478 local terms energy: -133.725693 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -449.535949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.535949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.535949 (E_RNA) where: Base-Base interactions energy: -315.401 where: short stacking energy: -126.385 Base-Backbone interact. energy: -0.494 local terms energy: -133.641546 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -25.440 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: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -447.271889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.271889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.271889 (E_RNA) where: Base-Base interactions energy: -316.207 where: short stacking energy: -132.594 Base-Backbone interact. energy: 0.158 local terms energy: -131.223028 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -20.795 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: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -359.531754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.531754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.531754 (E_RNA) where: Base-Base interactions energy: -238.443 where: short stacking energy: -100.867 Base-Backbone interact. energy: -0.353 local terms energy: -120.735412 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -24.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -330.609572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.609572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.609572 (E_RNA) where: Base-Base interactions energy: -227.396 where: short stacking energy: -100.823 Base-Backbone interact. energy: 0.785 local terms energy: -103.998239 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -272.443758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.443758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.443758 (E_RNA) where: Base-Base interactions energy: -180.288 where: short stacking energy: -77.075 Base-Backbone interact. energy: -0.378 local terms energy: -91.777186 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -19.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -243.420874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.420874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.420874 (E_RNA) where: Base-Base interactions energy: -144.719 where: short stacking energy: -70.391 Base-Backbone interact. energy: -0.173 local terms energy: -98.529163 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -14.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -126.884156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.884156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.884156 (E_RNA) where: Base-Base interactions energy: -47.267 where: short stacking energy: -47.267 Base-Backbone interact. energy: -0.193 local terms energy: -79.424660 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -20.008 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: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -484.106035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.106035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.106035 (E_RNA) where: Base-Base interactions energy: -347.197 where: short stacking energy: -142.767 Base-Backbone interact. energy: -0.168 local terms energy: -136.741130 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -455.731644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.731644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.731644 (E_RNA) where: Base-Base interactions energy: -309.754 where: short stacking energy: -133.141 Base-Backbone interact. energy: -0.001 local terms energy: -145.976225 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -475.092284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.092284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.092284 (E_RNA) where: Base-Base interactions energy: -332.651 where: short stacking energy: -137.703 Base-Backbone interact. energy: -0.625 local terms energy: -141.816498 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -449.722497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.722497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.722497 (E_RNA) where: Base-Base interactions energy: -326.097 where: short stacking energy: -131.954 Base-Backbone interact. energy: -0.068 local terms energy: -123.557897 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -16.455 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: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -432.226702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.226702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.226702 (E_RNA) where: Base-Base interactions energy: -308.969 where: short stacking energy: -130.018 Base-Backbone interact. energy: 0.695 local terms energy: -123.952324 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -384.728107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.728107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.728107 (E_RNA) where: Base-Base interactions energy: -260.423 where: short stacking energy: -132.478 Base-Backbone interact. energy: -0.248 local terms energy: -124.056635 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -34.630 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: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -332.534044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.534044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.534044 (E_RNA) where: Base-Base interactions energy: -226.925 where: short stacking energy: -99.826 Base-Backbone interact. energy: -0.384 local terms energy: -105.224951 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -21.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -259.200159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.200159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.200159 (E_RNA) where: Base-Base interactions energy: -161.661 where: short stacking energy: -67.575 Base-Backbone interact. energy: -0.109 local terms energy: -97.429726 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -11.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -225.886513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.886513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.886513 (E_RNA) where: Base-Base interactions energy: -139.484 where: short stacking energy: -66.895 Base-Backbone interact. energy: -0.307 local terms energy: -86.095620 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -9.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -138.983788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.983788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.983788 (E_RNA) where: Base-Base interactions energy: -78.637 where: short stacking energy: -53.874 Base-Backbone interact. energy: 1.031 local terms energy: -61.378192 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: -3.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -480.209081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.209081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.209081 (E_RNA) where: Base-Base interactions energy: -344.826 where: short stacking energy: -143.746 Base-Backbone interact. energy: -0.944 local terms energy: -134.438848 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -39.801 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: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -466.616286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.616286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.616286 (E_RNA) where: Base-Base interactions energy: -316.092 where: short stacking energy: -143.757 Base-Backbone interact. energy: -0.085 local terms energy: -150.439436 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -41.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -451.448616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.448616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.448616 (E_RNA) where: Base-Base interactions energy: -308.405 where: short stacking energy: -127.234 Base-Backbone interact. energy: -0.109 local terms energy: -142.934000 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -38.626 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: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -455.402724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.402724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.402724 (E_RNA) where: Base-Base interactions energy: -318.996 where: short stacking energy: -128.934 Base-Backbone interact. energy: -0.003 local terms energy: -136.404245 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -37.909 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: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -441.216649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.216649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.216649 (E_RNA) where: Base-Base interactions energy: -316.219 where: short stacking energy: -132.466 Base-Backbone interact. energy: -0.275 local terms energy: -124.722049 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -370.802378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.802378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.802378 (E_RNA) where: Base-Base interactions energy: -248.724 where: short stacking energy: -110.480 Base-Backbone interact. energy: -0.612 local terms energy: -121.466218 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -30.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -339.174109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.174109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.174109 (E_RNA) where: Base-Base interactions energy: -218.779 where: short stacking energy: -108.883 Base-Backbone interact. energy: -0.215 local terms energy: -120.179849 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -31.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -254.530752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.530752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.530752 (E_RNA) where: Base-Base interactions energy: -162.718 where: short stacking energy: -77.806 Base-Backbone interact. energy: 0.177 local terms energy: -91.989837 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -10.131 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: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -219.671405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.671405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.671405 (E_RNA) where: Base-Base interactions energy: -128.596 where: short stacking energy: -70.671 Base-Backbone interact. energy: -0.162 local terms energy: -90.913460 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -6.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -157.687334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.687334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.687334 (E_RNA) where: Base-Base interactions energy: -89.366 where: short stacking energy: -52.415 Base-Backbone interact. energy: -0.961 local terms energy: -67.360443 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: 0.513 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: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -470.992677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.992677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.992677 (E_RNA) where: Base-Base interactions energy: -341.361 where: short stacking energy: -141.586 Base-Backbone interact. energy: -0.580 local terms energy: -129.051589 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -467.985881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.985881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.985881 (E_RNA) where: Base-Base interactions energy: -337.535 where: short stacking energy: -142.423 Base-Backbone interact. energy: -0.026 local terms energy: -130.424753 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -20.460 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: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -447.751252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.751252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.751252 (E_RNA) where: Base-Base interactions energy: -307.589 where: short stacking energy: -136.906 Base-Backbone interact. energy: -0.982 local terms energy: -139.180286 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -449.891635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.891635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.891635 (E_RNA) where: Base-Base interactions energy: -312.445 where: short stacking energy: -125.126 Base-Backbone interact. energy: -0.747 local terms energy: -136.700037 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -18.924 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: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -448.137326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.137326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.137326 (E_RNA) where: Base-Base interactions energy: -317.793 where: short stacking energy: -135.512 Base-Backbone interact. energy: -0.044 local terms energy: -130.300617 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -364.626461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.626461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.626461 (E_RNA) where: Base-Base interactions energy: -247.058 where: short stacking energy: -99.073 Base-Backbone interact. energy: -0.355 local terms energy: -117.213488 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -318.182382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.182382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.182382 (E_RNA) where: Base-Base interactions energy: -198.695 where: short stacking energy: -101.203 Base-Backbone interact. energy: -0.935 local terms energy: -118.552037 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -25.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -260.776590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.776590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.776590 (E_RNA) where: Base-Base interactions energy: -174.334 where: short stacking energy: -73.066 Base-Backbone interact. energy: 1.408 local terms energy: -87.850216 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -15.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -289.518487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.518487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.518487 (E_RNA) where: Base-Base interactions energy: -198.337 where: short stacking energy: -86.821 Base-Backbone interact. energy: -0.973 local terms energy: -90.209148 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -16.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -129.139023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.139023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.139023 (E_RNA) where: Base-Base interactions energy: -51.250 where: short stacking energy: -44.434 Base-Backbone interact. energy: -0.354 local terms energy: -77.534595 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: -5.001 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: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -474.284759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.284759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.284759 (E_RNA) where: Base-Base interactions energy: -333.027 where: short stacking energy: -142.048 Base-Backbone interact. energy: -0.923 local terms energy: -140.335599 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -479.478677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.478677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.478677 (E_RNA) where: Base-Base interactions energy: -342.772 where: short stacking energy: -134.055 Base-Backbone interact. energy: -0.368 local terms energy: -136.338430 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -42.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -439.271420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.271420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.271420 (E_RNA) where: Base-Base interactions energy: -307.463 where: short stacking energy: -135.463 Base-Backbone interact. energy: -0.047 local terms energy: -131.761388 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -41.071 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: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -456.200684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.200684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.200684 (E_RNA) where: Base-Base interactions energy: -323.852 where: short stacking energy: -135.311 Base-Backbone interact. energy: -0.904 local terms energy: -131.444772 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -35.701 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: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -444.518545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.518545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.518545 (E_RNA) where: Base-Base interactions energy: -316.437 where: short stacking energy: -130.319 Base-Backbone interact. energy: -0.040 local terms energy: -128.041928 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -367.578682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.578682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.578682 (E_RNA) where: Base-Base interactions energy: -249.133 where: short stacking energy: -108.354 Base-Backbone interact. energy: -0.428 local terms energy: -118.017200 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -28.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -304.774733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.774733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.774733 (E_RNA) where: Base-Base interactions energy: -193.310 where: short stacking energy: -88.254 Base-Backbone interact. energy: 0.064 local terms energy: -111.528602 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -21.321 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: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -273.958166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.958166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.958166 (E_RNA) where: Base-Base interactions energy: -178.023 where: short stacking energy: -71.281 Base-Backbone interact. energy: -0.655 local terms energy: -95.279397 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -17.457 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: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -255.525481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.525481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.525481 (E_RNA) where: Base-Base interactions energy: -153.054 where: short stacking energy: -63.282 Base-Backbone interact. energy: -1.184 local terms energy: -101.287190 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -17.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -130.172215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.172215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.172215 (E_RNA) where: Base-Base interactions energy: -45.166 where: short stacking energy: -39.479 Base-Backbone interact. energy: -0.733 local terms energy: -84.272818 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -2.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -481.548831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.548831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.548831 (E_RNA) where: Base-Base interactions energy: -339.234 where: short stacking energy: -135.813 Base-Backbone interact. energy: -0.272 local terms energy: -142.042826 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -476.703316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.703316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.703316 (E_RNA) where: Base-Base interactions energy: -340.675 where: short stacking energy: -143.546 Base-Backbone interact. energy: -0.029 local terms energy: -135.999091 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -37.397 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: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -448.067040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.067040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.067040 (E_RNA) where: Base-Base interactions energy: -313.136 where: short stacking energy: -134.651 Base-Backbone interact. energy: -0.188 local terms energy: -134.742869 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -454.514522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.514522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.514522 (E_RNA) where: Base-Base interactions energy: -326.639 where: short stacking energy: -127.729 Base-Backbone interact. energy: -0.330 local terms energy: -127.545387 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -34.171 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: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -445.636367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.636367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.636367 (E_RNA) where: Base-Base interactions energy: -329.712 where: short stacking energy: -132.052 Base-Backbone interact. energy: -0.795 local terms energy: -115.129390 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -16.097 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: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -390.863048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.863048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.863048 (E_RNA) where: Base-Base interactions energy: -256.479 where: short stacking energy: -117.387 Base-Backbone interact. energy: -0.476 local terms energy: -133.907358 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -36.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -316.510646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.510646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.510646 (E_RNA) where: Base-Base interactions energy: -200.882 where: short stacking energy: -99.014 Base-Backbone interact. energy: 0.151 local terms energy: -115.780099 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -25.321 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: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -321.713584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.713584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.713584 (E_RNA) where: Base-Base interactions energy: -214.505 where: short stacking energy: -95.728 Base-Backbone interact. energy: -0.687 local terms energy: -106.521059 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -23.668 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: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -253.583366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.583366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.583366 (E_RNA) where: Base-Base interactions energy: -155.780 where: short stacking energy: -60.619 Base-Backbone interact. energy: -0.174 local terms energy: -97.628598 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -14.476 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: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -128.969674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.969674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.969674 (E_RNA) where: Base-Base interactions energy: -67.075 where: short stacking energy: -45.693 Base-Backbone interact. energy: 0.556 local terms energy: -62.450937 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -9.385 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: 3.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -473.114636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.114636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.114636 (E_RNA) where: Base-Base interactions energy: -336.412 where: short stacking energy: -142.826 Base-Backbone interact. energy: 1.190 local terms energy: -137.892707 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -37.551 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: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -469.683841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.683841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.683841 (E_RNA) where: Base-Base interactions energy: -332.082 where: short stacking energy: -141.182 Base-Backbone interact. energy: -0.048 local terms energy: -137.553626 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -34.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -438.702430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.702430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.702430 (E_RNA) where: Base-Base interactions energy: -310.026 where: short stacking energy: -130.970 Base-Backbone interact. energy: -0.119 local terms energy: -128.557644 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -19.772 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: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -444.792173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.792173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.792173 (E_RNA) where: Base-Base interactions energy: -314.810 where: short stacking energy: -135.208 Base-Backbone interact. energy: -0.825 local terms energy: -129.158109 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -427.087898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.087898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.087898 (E_RNA) where: Base-Base interactions energy: -304.471 where: short stacking energy: -123.824 Base-Backbone interact. energy: -1.224 local terms energy: -121.392557 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -21.456 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: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -376.656507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.656507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.656507 (E_RNA) where: Base-Base interactions energy: -252.770 where: short stacking energy: -110.399 Base-Backbone interact. energy: -0.228 local terms energy: -123.658115 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -30.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -369.253718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.253718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.253718 (E_RNA) where: Base-Base interactions energy: -241.821 where: short stacking energy: -108.291 Base-Backbone interact. energy: -0.159 local terms energy: -127.273489 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -16.254 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: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -305.446976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.446976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.446976 (E_RNA) where: Base-Base interactions energy: -193.815 where: short stacking energy: -97.371 Base-Backbone interact. energy: -0.125 local terms energy: -111.506666 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -22.570 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: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -266.151684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.151684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.151684 (E_RNA) where: Base-Base interactions energy: -188.739 where: short stacking energy: -73.086 Base-Backbone interact. energy: -0.281 local terms energy: -77.131685 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -11.962 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -15.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -184.945642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.945642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.945642 (E_RNA) where: Base-Base interactions energy: -91.871 where: short stacking energy: -57.692 Base-Backbone interact. energy: -0.402 local terms energy: -92.672555 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -2.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -471.911112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.911112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.911112 (E_RNA) where: Base-Base interactions energy: -329.670 where: short stacking energy: -140.536 Base-Backbone interact. energy: -1.394 local terms energy: -140.846837 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -465.070907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.070907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.070907 (E_RNA) where: Base-Base interactions energy: -333.151 where: short stacking energy: -136.609 Base-Backbone interact. energy: 1.288 local terms energy: -133.208182 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -445.314116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.314116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.314116 (E_RNA) where: Base-Base interactions energy: -306.991 where: short stacking energy: -134.816 Base-Backbone interact. energy: -1.269 local terms energy: -137.053759 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -448.147761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.147761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.147761 (E_RNA) where: Base-Base interactions energy: -308.748 where: short stacking energy: -131.683 Base-Backbone interact. energy: -0.378 local terms energy: -139.021440 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -418.826491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.826491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.826491 (E_RNA) where: Base-Base interactions energy: -281.288 where: short stacking energy: -118.007 Base-Backbone interact. energy: -1.030 local terms energy: -136.508674 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -364.931050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.931050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.931050 (E_RNA) where: Base-Base interactions energy: -242.165 where: short stacking energy: -113.889 Base-Backbone interact. energy: -0.135 local terms energy: -122.630703 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -29.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -364.106421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.106421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.106421 (E_RNA) where: Base-Base interactions energy: -234.621 where: short stacking energy: -105.406 Base-Backbone interact. energy: -0.408 local terms energy: -129.077571 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -18.554 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: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -312.084770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.084770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.084770 (E_RNA) where: Base-Base interactions energy: -202.486 where: short stacking energy: -88.018 Base-Backbone interact. energy: 0.032 local terms energy: -109.630971 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -254.026491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.026491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.026491 (E_RNA) where: Base-Base interactions energy: -150.872 where: short stacking energy: -75.311 Base-Backbone interact. energy: -0.002 local terms energy: -103.152844 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -18.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -170.573350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.573350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.573350 (E_RNA) where: Base-Base interactions energy: -84.301 where: short stacking energy: -44.429 Base-Backbone interact. energy: 0.462 local terms energy: -86.734123 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -5.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -478.438829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.438829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.438829 (E_RNA) where: Base-Base interactions energy: -330.086 where: short stacking energy: -142.598 Base-Backbone interact. energy: -0.005 local terms energy: -148.347584 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -482.580392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.580392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.580392 (E_RNA) where: Base-Base interactions energy: -336.310 where: short stacking energy: -135.998 Base-Backbone interact. energy: -0.643 local terms energy: -145.627030 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -468.433224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.433224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.433224 (E_RNA) where: Base-Base interactions energy: -326.677 where: short stacking energy: -139.744 Base-Backbone interact. energy: -0.299 local terms energy: -141.457040 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -427.478772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.478772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.478772 (E_RNA) where: Base-Base interactions energy: -300.606 where: short stacking energy: -135.008 Base-Backbone interact. energy: -0.086 local terms energy: -126.787044 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -35.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -440.028773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.028773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.028773 (E_RNA) where: Base-Base interactions energy: -313.943 where: short stacking energy: -129.034 Base-Backbone interact. energy: -0.522 local terms energy: -125.563955 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -389.006980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.006980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.006980 (E_RNA) where: Base-Base interactions energy: -264.550 where: short stacking energy: -118.948 Base-Backbone interact. energy: -0.911 local terms energy: -123.546462 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -372.307860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.307860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.307860 (E_RNA) where: Base-Base interactions energy: -247.440 where: short stacking energy: -110.706 Base-Backbone interact. energy: -0.081 local terms energy: -124.787073 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -301.685391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.685391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.685391 (E_RNA) where: Base-Base interactions energy: -188.145 where: short stacking energy: -90.825 Base-Backbone interact. energy: -0.435 local terms energy: -113.105193 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -26.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -255.565319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.565319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.565319 (E_RNA) where: Base-Base interactions energy: -159.889 where: short stacking energy: -81.158 Base-Backbone interact. energy: -0.943 local terms energy: -94.733106 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -13.124 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: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -126.301574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.301574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.301574 (E_RNA) where: Base-Base interactions energy: -54.350 where: short stacking energy: -51.611 Base-Backbone interact. energy: -0.251 local terms energy: -71.700518 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -7.032 tors. eta vs tors. theta energy: -2.752 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: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -473.972936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.972936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.972936 (E_RNA) where: Base-Base interactions energy: -331.840 where: short stacking energy: -132.570 Base-Backbone interact. energy: 0.171 local terms energy: -142.303790 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -39.392 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: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -474.993379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.993379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.993379 (E_RNA) where: Base-Base interactions energy: -333.513 where: short stacking energy: -125.020 Base-Backbone interact. energy: -0.624 local terms energy: -140.856719 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -36.252 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: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -460.089504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.089504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.089504 (E_RNA) where: Base-Base interactions energy: -323.697 where: short stacking energy: -138.014 Base-Backbone interact. energy: -0.951 local terms energy: -135.441884 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -20.559 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: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -443.164846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.164846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.164846 (E_RNA) where: Base-Base interactions energy: -313.933 where: short stacking energy: -126.258 Base-Backbone interact. energy: -0.118 local terms energy: -129.113814 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -415.830939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.830939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.830939 (E_RNA) where: Base-Base interactions energy: -290.206 where: short stacking energy: -123.870 Base-Backbone interact. energy: -0.433 local terms energy: -125.191809 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -33.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -370.016236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.016236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.016236 (E_RNA) where: Base-Base interactions energy: -252.027 where: short stacking energy: -108.159 Base-Backbone interact. energy: -0.337 local terms energy: -117.652091 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -33.465 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: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -372.038427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.038427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.038427 (E_RNA) where: Base-Base interactions energy: -249.253 where: short stacking energy: -108.696 Base-Backbone interact. energy: -0.166 local terms energy: -122.619383 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -26.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -266.892986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.892986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.892986 (E_RNA) where: Base-Base interactions energy: -169.269 where: short stacking energy: -94.918 Base-Backbone interact. energy: -0.309 local terms energy: -97.315796 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -19.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -289.681632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.681632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.681632 (E_RNA) where: Base-Base interactions energy: -177.215 where: short stacking energy: -84.932 Base-Backbone interact. energy: -0.181 local terms energy: -112.286407 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -22.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -123.110366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.110366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.110366 (E_RNA) where: Base-Base interactions energy: -45.049 where: short stacking energy: -45.763 Base-Backbone interact. energy: -0.236 local terms energy: -77.825458 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -1.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -489.148765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.148765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.148765 (E_RNA) where: Base-Base interactions energy: -343.668 where: short stacking energy: -139.953 Base-Backbone interact. energy: -0.078 local terms energy: -145.403663 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -42.705 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: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -463.561337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.561337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.561337 (E_RNA) where: Base-Base interactions energy: -329.101 where: short stacking energy: -145.801 Base-Backbone interact. energy: -0.020 local terms energy: -134.440181 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -39.395 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: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -451.442498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.442498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.442498 (E_RNA) where: Base-Base interactions energy: -316.378 where: short stacking energy: -124.435 Base-Backbone interact. energy: -0.145 local terms energy: -134.919460 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -15.335 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: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -462.075518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.075518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.075518 (E_RNA) where: Base-Base interactions energy: -321.063 where: short stacking energy: -132.879 Base-Backbone interact. energy: -0.136 local terms energy: -140.876654 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -420.347578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.347578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.347578 (E_RNA) where: Base-Base interactions energy: -291.300 where: short stacking energy: -127.246 Base-Backbone interact. energy: -0.417 local terms energy: -128.630839 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -29.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -373.111980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.111980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.111980 (E_RNA) where: Base-Base interactions energy: -254.701 where: short stacking energy: -122.015 Base-Backbone interact. energy: -0.308 local terms energy: -118.102463 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -367.751607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.751607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.751607 (E_RNA) where: Base-Base interactions energy: -244.224 where: short stacking energy: -102.146 Base-Backbone interact. energy: -1.051 local terms energy: -122.475934 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -25.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -247.333814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.333814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.333814 (E_RNA) where: Base-Base interactions energy: -158.145 where: short stacking energy: -79.225 Base-Backbone interact. energy: -0.211 local terms energy: -88.978165 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -13.411 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: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -133.918091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.918091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.918091 (E_RNA) where: Base-Base interactions energy: -55.575 where: short stacking energy: -55.285 Base-Backbone interact. energy: -0.481 local terms energy: -77.861847 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -5.899 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: 144 Temperature: 1.350000 Total energy: -264.779161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.779161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.779161 (E_RNA) where: Base-Base interactions energy: -175.986 where: short stacking energy: -80.323 Base-Backbone interact. energy: -0.125 local terms energy: -88.668359 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -14.909 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: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -488.367457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.367457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.367457 (E_RNA) where: Base-Base interactions energy: -348.142 where: short stacking energy: -140.497 Base-Backbone interact. energy: -0.434 local terms energy: -139.791654 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -41.467 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: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -478.999742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.999742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.999742 (E_RNA) where: Base-Base interactions energy: -337.857 where: short stacking energy: -137.911 Base-Backbone interact. energy: -0.773 local terms energy: -140.370326 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -460.408026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.408026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.408026 (E_RNA) where: Base-Base interactions energy: -319.052 where: short stacking energy: -133.542 Base-Backbone interact. energy: -0.256 local terms energy: -141.100107 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -17.138 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: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -464.762054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.762054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.762054 (E_RNA) where: Base-Base interactions energy: -331.586 where: short stacking energy: -143.502 Base-Backbone interact. energy: -0.074 local terms energy: -133.102728 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -23.028 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: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -436.080618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.080618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.080618 (E_RNA) where: Base-Base interactions energy: -301.637 where: short stacking energy: -136.402 Base-Backbone interact. energy: 0.089 local terms energy: -134.532351 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -405.023242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.023242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.023242 (E_RNA) where: Base-Base interactions energy: -276.601 where: short stacking energy: -131.260 Base-Backbone interact. energy: 0.070 local terms energy: -128.491689 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -339.272276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.272276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.272276 (E_RNA) where: Base-Base interactions energy: -223.663 where: short stacking energy: -95.290 Base-Backbone interact. energy: -0.242 local terms energy: -115.367472 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -28.048 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: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -267.134707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.134707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.134707 (E_RNA) where: Base-Base interactions energy: -159.764 where: short stacking energy: -72.083 Base-Backbone interact. energy: -1.178 local terms energy: -106.192429 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -15.572 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: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -214.039706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.039706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.039706 (E_RNA) where: Base-Base interactions energy: -118.071 where: short stacking energy: -71.265 Base-Backbone interact. energy: -0.567 local terms energy: -95.401685 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -17.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -137.880351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.880351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.880351 (E_RNA) where: Base-Base interactions energy: -51.314 where: short stacking energy: -43.357 Base-Backbone interact. energy: 1.397 local terms energy: -87.964084 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -9.803 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: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -483.553134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.553134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.553134 (E_RNA) where: Base-Base interactions energy: -338.028 where: short stacking energy: -137.846 Base-Backbone interact. energy: -0.012 local terms energy: -145.513031 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -477.049476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.049476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.049476 (E_RNA) where: Base-Base interactions energy: -328.833 where: short stacking energy: -140.541 Base-Backbone interact. energy: 0.031 local terms energy: -148.247247 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -41.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -465.663663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.663663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.663663 (E_RNA) where: Base-Base interactions energy: -321.377 where: short stacking energy: -136.299 Base-Backbone interact. energy: -0.422 local terms energy: -143.864526 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -449.497000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.497000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.497000 (E_RNA) where: Base-Base interactions energy: -320.931 where: short stacking energy: -134.016 Base-Backbone interact. energy: -0.002 local terms energy: -128.563787 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -16.041 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: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -427.991503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.991503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.991503 (E_RNA) where: Base-Base interactions energy: -295.520 where: short stacking energy: -119.095 Base-Backbone interact. energy: 0.417 local terms energy: -132.888609 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -415.645160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.645160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.645160 (E_RNA) where: Base-Base interactions energy: -284.948 where: short stacking energy: -117.899 Base-Backbone interact. energy: -0.056 local terms energy: -130.640971 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -335.831002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.831002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.831002 (E_RNA) where: Base-Base interactions energy: -231.983 where: short stacking energy: -99.357 Base-Backbone interact. energy: 1.034 local terms energy: -104.882034 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -19.456 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: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -284.226316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.226316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.226316 (E_RNA) where: Base-Base interactions energy: -182.502 where: short stacking energy: -82.390 Base-Backbone interact. energy: -0.223 local terms energy: -101.501265 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -19.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -223.530295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.530295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.530295 (E_RNA) where: Base-Base interactions energy: -136.293 where: short stacking energy: -88.807 Base-Backbone interact. energy: -0.207 local terms energy: -87.030132 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -10.488 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: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -140.805952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.805952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.805952 (E_RNA) where: Base-Base interactions energy: -71.262 where: short stacking energy: -50.107 Base-Backbone interact. energy: 0.308 local terms energy: -69.852378 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -2.803 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: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -486.244119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.244119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.244119 (E_RNA) where: Base-Base interactions energy: -344.580 where: short stacking energy: -144.279 Base-Backbone interact. energy: -0.465 local terms energy: -141.199433 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -477.567687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.567687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.567687 (E_RNA) where: Base-Base interactions energy: -343.416 where: short stacking energy: -143.167 Base-Backbone interact. energy: -0.026 local terms energy: -134.126228 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -15.085 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: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -466.101952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.101952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.101952 (E_RNA) where: Base-Base interactions energy: -335.818 where: short stacking energy: -140.711 Base-Backbone interact. energy: -2.009 local terms energy: -128.274485 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -34.276 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: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -451.200646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.200646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.200646 (E_RNA) where: Base-Base interactions energy: -317.531 where: short stacking energy: -129.315 Base-Backbone interact. energy: -0.148 local terms energy: -133.522348 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -37.224 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: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -399.506933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.506933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.506933 (E_RNA) where: Base-Base interactions energy: -272.033 where: short stacking energy: -125.861 Base-Backbone interact. energy: -0.601 local terms energy: -126.872245 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -30.912 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: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -423.714557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.714557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.714557 (E_RNA) where: Base-Base interactions energy: -294.948 where: short stacking energy: -135.689 Base-Backbone interact. energy: -1.225 local terms energy: -127.541516 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -19.351 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: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -338.633246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.633246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.633246 (E_RNA) where: Base-Base interactions energy: -220.344 where: short stacking energy: -97.985 Base-Backbone interact. energy: -0.215 local terms energy: -118.074587 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -25.106 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: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -268.890904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.890904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.890904 (E_RNA) where: Base-Base interactions energy: -165.800 where: short stacking energy: -90.025 Base-Backbone interact. energy: -0.254 local terms energy: -102.837593 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -204.154498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.154498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.154498 (E_RNA) where: Base-Base interactions energy: -125.931 where: short stacking energy: -55.987 Base-Backbone interact. energy: -0.614 local terms energy: -77.609998 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -13.902 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: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -151.806155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.806155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.806155 (E_RNA) where: Base-Base interactions energy: -59.751 where: short stacking energy: -57.565 Base-Backbone interact. energy: -0.132 local terms energy: -91.922881 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -11.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -482.394695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.394695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.394695 (E_RNA) where: Base-Base interactions energy: -333.094 where: short stacking energy: -139.975 Base-Backbone interact. energy: -0.010 local terms energy: -149.290896 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -41.054 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: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -472.844116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.844116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.844116 (E_RNA) where: Base-Base interactions energy: -333.946 where: short stacking energy: -143.598 Base-Backbone interact. energy: -0.006 local terms energy: -138.892330 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -37.535 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: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -466.694374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.694374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.694374 (E_RNA) where: Base-Base interactions energy: -333.682 where: short stacking energy: -139.829 Base-Backbone interact. energy: -0.210 local terms energy: -132.802676 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -14.878 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: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -447.949471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.949471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.949471 (E_RNA) where: Base-Base interactions energy: -323.817 where: short stacking energy: -126.662 Base-Backbone interact. energy: 2.402 local terms energy: -126.534468 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -36.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -405.093070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.093070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.093070 (E_RNA) where: Base-Base interactions energy: -284.563 where: short stacking energy: -120.113 Base-Backbone interact. energy: -0.203 local terms energy: -120.327601 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -14.102 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: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -389.432741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.432741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.432741 (E_RNA) where: Base-Base interactions energy: -279.375 where: short stacking energy: -113.862 Base-Backbone interact. energy: -0.092 local terms energy: -109.965336 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -31.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -356.410901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.410901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.410901 (E_RNA) where: Base-Base interactions energy: -250.086 where: short stacking energy: -113.348 Base-Backbone interact. energy: -1.573 local terms energy: -104.752328 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -10.871 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: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -263.370981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.370981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.370981 (E_RNA) where: Base-Base interactions energy: -161.052 where: short stacking energy: -73.294 Base-Backbone interact. energy: -1.071 local terms energy: -101.247794 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -11.310 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: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -185.849122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.849122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.849122 (E_RNA) where: Base-Base interactions energy: -113.776 where: short stacking energy: -66.621 Base-Backbone interact. energy: -0.576 local terms energy: -71.497188 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -5.002 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: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -136.835308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.835308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.835308 (E_RNA) where: Base-Base interactions energy: -41.161 where: short stacking energy: -38.455 Base-Backbone interact. energy: 0.662 local terms energy: -96.336452 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -1.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -494.361781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.361781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.361781 (E_RNA) where: Base-Base interactions energy: -340.202 where: short stacking energy: -144.259 Base-Backbone interact. energy: -0.345 local terms energy: -153.814755 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -40.978 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: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -478.611422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.611422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.611422 (E_RNA) where: Base-Base interactions energy: -342.644 where: short stacking energy: -147.761 Base-Backbone interact. energy: -0.044 local terms energy: -135.924337 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -36.786 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: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -462.150416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.150416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.150416 (E_RNA) where: Base-Base interactions energy: -327.334 where: short stacking energy: -136.561 Base-Backbone interact. energy: -0.181 local terms energy: -134.635447 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -430.074310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.074310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.074310 (E_RNA) where: Base-Base interactions energy: -298.272 where: short stacking energy: -128.990 Base-Backbone interact. energy: -1.237 local terms energy: -130.564992 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -30.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -452.594803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.594803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.594803 (E_RNA) where: Base-Base interactions energy: -320.141 where: short stacking energy: -135.095 Base-Backbone interact. energy: -0.548 local terms energy: -131.906446 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -37.671 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: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -410.246730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.246730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.246730 (E_RNA) where: Base-Base interactions energy: -287.109 where: short stacking energy: -126.263 Base-Backbone interact. energy: -0.449 local terms energy: -122.688422 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -358.837431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.837431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.837431 (E_RNA) where: Base-Base interactions energy: -250.920 where: short stacking energy: -114.394 Base-Backbone interact. energy: -0.222 local terms energy: -107.694679 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -28.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -256.048838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.048838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.048838 (E_RNA) where: Base-Base interactions energy: -154.629 where: short stacking energy: -74.376 Base-Backbone interact. energy: -0.350 local terms energy: -101.069290 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -16.492 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: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -201.535217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.535217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.535217 (E_RNA) where: Base-Base interactions energy: -106.752 where: short stacking energy: -59.663 Base-Backbone interact. energy: -0.219 local terms energy: -94.563827 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -13.777 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: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -137.082498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.082498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.082498 (E_RNA) where: Base-Base interactions energy: -52.320 where: short stacking energy: -34.930 Base-Backbone interact. energy: 0.216 local terms energy: -84.978252 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -0.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -470.815926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.815926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.815926 (E_RNA) where: Base-Base interactions energy: -323.438 where: short stacking energy: -133.004 Base-Backbone interact. energy: -0.282 local terms energy: -147.095629 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -40.470 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: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -474.420819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.420819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.420819 (E_RNA) where: Base-Base interactions energy: -332.451 where: short stacking energy: -128.879 Base-Backbone interact. energy: -0.623 local terms energy: -141.346053 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -452.471928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.471928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.471928 (E_RNA) where: Base-Base interactions energy: -322.457 where: short stacking energy: -134.869 Base-Backbone interact. energy: -0.080 local terms energy: -129.935193 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -40.272 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: 150 Temperature: 1.050000 Total energy: -442.188879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.188879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.188879 (E_RNA) where: Base-Base interactions energy: -305.626 where: short stacking energy: -133.311 Base-Backbone interact. energy: -0.801 local terms energy: -135.762035 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -35.868 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: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -441.401050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.401050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.401050 (E_RNA) where: Base-Base interactions energy: -302.042 where: short stacking energy: -125.601 Base-Backbone interact. energy: -0.595 local terms energy: -138.764682 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -423.761587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.761587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.761587 (E_RNA) where: Base-Base interactions energy: -296.392 where: short stacking energy: -122.232 Base-Backbone interact. energy: -0.131 local terms energy: -127.238817 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -377.088922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.088922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.088922 (E_RNA) where: Base-Base interactions energy: -253.367 where: short stacking energy: -98.346 Base-Backbone interact. energy: 0.021 local terms energy: -123.743536 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -25.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -274.866134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.866134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.866134 (E_RNA) where: Base-Base interactions energy: -167.707 where: short stacking energy: -77.529 Base-Backbone interact. energy: 0.009 local terms energy: -107.167469 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -15.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -249.004183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.004183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.004183 (E_RNA) where: Base-Base interactions energy: -145.861 where: short stacking energy: -72.795 Base-Backbone interact. energy: -0.125 local terms energy: -103.018609 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -11.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -150.115373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.115373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.115373 (E_RNA) where: Base-Base interactions energy: -69.562 where: short stacking energy: -42.326 Base-Backbone interact. energy: -0.870 local terms energy: -79.683645 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: 1.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -469.764257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.764257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.764257 (E_RNA) where: Base-Base interactions energy: -329.187 where: short stacking energy: -135.688 Base-Backbone interact. energy: -0.908 local terms energy: -139.669481 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -466.596810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.596810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.596810 (E_RNA) where: Base-Base interactions energy: -332.966 where: short stacking energy: -132.461 Base-Backbone interact. energy: -1.329 local terms energy: -132.301123 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -455.335370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.335370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.335370 (E_RNA) where: Base-Base interactions energy: -317.487 where: short stacking energy: -139.760 Base-Backbone interact. energy: -0.604 local terms energy: -137.244298 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -465.277883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.277883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.277883 (E_RNA) where: Base-Base interactions energy: -319.526 where: short stacking energy: -132.956 Base-Backbone interact. energy: -0.047 local terms energy: -145.705019 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -38.785 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: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -437.276712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.276712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.276712 (E_RNA) where: Base-Base interactions energy: -301.485 where: short stacking energy: -127.502 Base-Backbone interact. energy: -0.005 local terms energy: -135.786907 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -410.133434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.133434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.133434 (E_RNA) where: Base-Base interactions energy: -274.617 where: short stacking energy: -120.811 Base-Backbone interact. energy: -0.393 local terms energy: -135.123135 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -383.987479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.987479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.987479 (E_RNA) where: Base-Base interactions energy: -260.913 where: short stacking energy: -118.712 Base-Backbone interact. energy: -0.260 local terms energy: -122.814633 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -250.114736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.114736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.114736 (E_RNA) where: Base-Base interactions energy: -154.085 where: short stacking energy: -77.231 Base-Backbone interact. energy: -0.395 local terms energy: -95.634382 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -13.859 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: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -254.866035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.866035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.866035 (E_RNA) where: Base-Base interactions energy: -158.663 where: short stacking energy: -78.238 Base-Backbone interact. energy: -0.355 local terms energy: -95.848606 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -11.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -124.918181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.918181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.918181 (E_RNA) where: Base-Base interactions energy: -49.568 where: short stacking energy: -43.488 Base-Backbone interact. energy: -0.361 local terms energy: -74.989739 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -11.839 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: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -464.674990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.674990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.674990 (E_RNA) where: Base-Base interactions energy: -324.668 where: short stacking energy: -133.262 Base-Backbone interact. energy: -0.000 local terms energy: -140.007036 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -35.392 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: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -448.458486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.458486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.458486 (E_RNA) where: Base-Base interactions energy: -322.386 where: short stacking energy: -136.140 Base-Backbone interact. energy: -0.249 local terms energy: -125.824004 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -15.059 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: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -445.399900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.399900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.399900 (E_RNA) where: Base-Base interactions energy: -316.094 where: short stacking energy: -127.755 Base-Backbone interact. energy: -0.947 local terms energy: -128.358417 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -447.099339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.099339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.099339 (E_RNA) where: Base-Base interactions energy: -318.551 where: short stacking energy: -120.140 Base-Backbone interact. energy: -0.500 local terms energy: -128.048987 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -19.913 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: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -439.616614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.616614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.616614 (E_RNA) where: Base-Base interactions energy: -299.132 where: short stacking energy: -128.085 Base-Backbone interact. energy: -0.001 local terms energy: -140.483360 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -412.549186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.549186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.549186 (E_RNA) where: Base-Base interactions energy: -278.228 where: short stacking energy: -130.131 Base-Backbone interact. energy: -0.046 local terms energy: -134.274618 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -37.358 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: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -371.632198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.632198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.632198 (E_RNA) where: Base-Base interactions energy: -249.746 where: short stacking energy: -121.523 Base-Backbone interact. energy: -0.166 local terms energy: -121.720517 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -33.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -254.330363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.330363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.330363 (E_RNA) where: Base-Base interactions energy: -159.853 where: short stacking energy: -90.134 Base-Backbone interact. energy: -0.330 local terms energy: -94.147106 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -21.912 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: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -251.147775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.147775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.147775 (E_RNA) where: Base-Base interactions energy: -162.141 where: short stacking energy: -78.706 Base-Backbone interact. energy: 0.417 local terms energy: -89.424032 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -18.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -144.080265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.080265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.080265 (E_RNA) where: Base-Base interactions energy: -72.997 where: short stacking energy: -46.903 Base-Backbone interact. energy: 0.075 local terms energy: -71.158268 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -6.875 tors. eta vs tors. theta energy: -1.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -465.657585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.657585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.657585 (E_RNA) where: Base-Base interactions energy: -332.751 where: short stacking energy: -127.723 Base-Backbone interact. energy: -0.318 local terms energy: -132.588002 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -18.706 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: 153 Temperature: 0.950000 Total energy: -441.800341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.800341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.800341 (E_RNA) where: Base-Base interactions energy: -317.494 where: short stacking energy: -116.769 Base-Backbone interact. energy: -0.657 local terms energy: -123.649544 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -30.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -444.371158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.371158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.371158 (E_RNA) where: Base-Base interactions energy: -313.990 where: short stacking energy: -130.027 Base-Backbone interact. energy: -0.412 local terms energy: -129.969790 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -31.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -444.546086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.546086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.546086 (E_RNA) where: Base-Base interactions energy: -312.590 where: short stacking energy: -131.808 Base-Backbone interact. energy: 0.955 local terms energy: -132.910880 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -15.662 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: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -454.446365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.446365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.446365 (E_RNA) where: Base-Base interactions energy: -313.514 where: short stacking energy: -121.128 Base-Backbone interact. energy: -0.028 local terms energy: -140.904489 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -375.128417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.128417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.128417 (E_RNA) where: Base-Base interactions energy: -257.638 where: short stacking energy: -124.148 Base-Backbone interact. energy: -0.043 local terms energy: -117.447557 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -389.880811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.880811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.880811 (E_RNA) where: Base-Base interactions energy: -273.071 where: short stacking energy: -117.148 Base-Backbone interact. energy: -0.156 local terms energy: -116.653466 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -247.406201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.406201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.406201 (E_RNA) where: Base-Base interactions energy: -145.657 where: short stacking energy: -76.515 Base-Backbone interact. energy: -0.053 local terms energy: -101.695920 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -12.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -237.353525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.353525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.353525 (E_RNA) where: Base-Base interactions energy: -141.775 where: short stacking energy: -67.041 Base-Backbone interact. energy: -0.634 local terms energy: -94.945139 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -14.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -159.199429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.199429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.199429 (E_RNA) where: Base-Base interactions energy: -78.864 where: short stacking energy: -46.027 Base-Backbone interact. energy: 1.291 local terms energy: -81.626452 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -457.613044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.613044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.613044 (E_RNA) where: Base-Base interactions energy: -328.884 where: short stacking energy: -135.954 Base-Backbone interact. energy: -1.170 local terms energy: -127.558356 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -460.341792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.341792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.341792 (E_RNA) where: Base-Base interactions energy: -332.360 where: short stacking energy: -130.165 Base-Backbone interact. energy: -0.454 local terms energy: -127.527524 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -448.013215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.013215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.013215 (E_RNA) where: Base-Base interactions energy: -323.113 where: short stacking energy: -124.688 Base-Backbone interact. energy: -0.942 local terms energy: -123.958340 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -30.730 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: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -444.227545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.227545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.227545 (E_RNA) where: Base-Base interactions energy: -309.787 where: short stacking energy: -133.631 Base-Backbone interact. energy: -0.041 local terms energy: -134.400104 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -19.950 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: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -443.822731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.822731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.822731 (E_RNA) where: Base-Base interactions energy: -312.036 where: short stacking energy: -132.795 Base-Backbone interact. energy: -0.002 local terms energy: -131.784467 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -388.204138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.204138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.204138 (E_RNA) where: Base-Base interactions energy: -257.968 where: short stacking energy: -115.016 Base-Backbone interact. energy: -0.379 local terms energy: -129.857207 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -22.585 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: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -397.104891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.104891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.104891 (E_RNA) where: Base-Base interactions energy: -266.901 where: short stacking energy: -119.973 Base-Backbone interact. energy: -1.065 local terms energy: -129.138750 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -244.581805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.581805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.581805 (E_RNA) where: Base-Base interactions energy: -149.442 where: short stacking energy: -72.961 Base-Backbone interact. energy: -0.342 local terms energy: -94.797308 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -13.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -286.306937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.306937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.306937 (E_RNA) where: Base-Base interactions energy: -178.101 where: short stacking energy: -80.557 Base-Backbone interact. energy: -1.394 local terms energy: -106.811624 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -18.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -134.524953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.524953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.524953 (E_RNA) where: Base-Base interactions energy: -58.103 where: short stacking energy: -52.726 Base-Backbone interact. energy: -1.172 local terms energy: -75.249630 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -10.237 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: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -463.888153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.888153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.888153 (E_RNA) where: Base-Base interactions energy: -327.803 where: short stacking energy: -128.752 Base-Backbone interact. energy: -0.517 local terms energy: -135.567985 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -474.793339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.793339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.793339 (E_RNA) where: Base-Base interactions energy: -331.428 where: short stacking energy: -136.252 Base-Backbone interact. energy: -0.541 local terms energy: -142.823917 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -454.196483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.196483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.196483 (E_RNA) where: Base-Base interactions energy: -316.627 where: short stacking energy: -126.614 Base-Backbone interact. energy: -0.763 local terms energy: -136.806924 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -30.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -453.727185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.727185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.727185 (E_RNA) where: Base-Base interactions energy: -326.583 where: short stacking energy: -139.114 Base-Backbone interact. energy: -0.295 local terms energy: -126.850077 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -17.964 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: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -430.627225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.627225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.627225 (E_RNA) where: Base-Base interactions energy: -296.042 where: short stacking energy: -138.042 Base-Backbone interact. energy: -0.651 local terms energy: -133.934233 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -37.472 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: 155 Temperature: 1.150000 Total energy: -408.943352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.943352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.943352 (E_RNA) where: Base-Base interactions energy: -277.009 where: short stacking energy: -123.907 Base-Backbone interact. energy: -1.178 local terms energy: -130.755943 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -33.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -369.736785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.736785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.736785 (E_RNA) where: Base-Base interactions energy: -243.805 where: short stacking energy: -104.553 Base-Backbone interact. energy: -0.182 local terms energy: -125.749648 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -21.692 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: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -247.190665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.190665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.190665 (E_RNA) where: Base-Base interactions energy: -148.616 where: short stacking energy: -72.978 Base-Backbone interact. energy: -0.367 local terms energy: -98.208282 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -18.203 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: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -251.959041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.959041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.959041 (E_RNA) where: Base-Base interactions energy: -160.102 where: short stacking energy: -75.806 Base-Backbone interact. energy: 0.649 local terms energy: -92.506235 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -16.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -130.104566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.104566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.104566 (E_RNA) where: Base-Base interactions energy: -60.838 where: short stacking energy: -60.838 Base-Backbone interact. energy: 2.486 local terms energy: -71.752496 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -9.573 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: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -480.310173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.310173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.310173 (E_RNA) where: Base-Base interactions energy: -344.501 where: short stacking energy: -135.101 Base-Backbone interact. energy: -0.131 local terms energy: -135.677738 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -461.487482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.487482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.487482 (E_RNA) where: Base-Base interactions energy: -328.516 where: short stacking energy: -129.766 Base-Backbone interact. energy: -1.501 local terms energy: -131.470272 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -449.280493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.280493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.280493 (E_RNA) where: Base-Base interactions energy: -324.657 where: short stacking energy: -139.518 Base-Backbone interact. energy: -0.189 local terms energy: -124.434190 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -447.278798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.278798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.278798 (E_RNA) where: Base-Base interactions energy: -314.374 where: short stacking energy: -123.657 Base-Backbone interact. energy: 0.710 local terms energy: -133.614836 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -21.593 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: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -435.990358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.990358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.990358 (E_RNA) where: Base-Base interactions energy: -295.453 where: short stacking energy: -132.905 Base-Backbone interact. energy: -0.009 local terms energy: -140.528158 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -404.562034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.562034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.562034 (E_RNA) where: Base-Base interactions energy: -277.971 where: short stacking energy: -124.854 Base-Backbone interact. energy: -0.005 local terms energy: -126.585333 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -368.756730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.756730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.756730 (E_RNA) where: Base-Base interactions energy: -256.814 where: short stacking energy: -122.947 Base-Backbone interact. energy: -0.345 local terms energy: -111.597400 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -15.766 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: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -256.914754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.914754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.914754 (E_RNA) where: Base-Base interactions energy: -157.684 where: short stacking energy: -83.920 Base-Backbone interact. energy: 1.073 local terms energy: -100.303624 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -16.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -240.881783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.881783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.881783 (E_RNA) where: Base-Base interactions energy: -136.464 where: short stacking energy: -77.578 Base-Backbone interact. energy: -0.374 local terms energy: -104.043254 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -14.364 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: 156 Temperature: 1.350000 Total energy: -150.146736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.146736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.146736 (E_RNA) where: Base-Base interactions energy: -63.707 where: short stacking energy: -61.217 Base-Backbone interact. energy: 1.679 local terms energy: -88.118510 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -8.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -485.149912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.149912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.149912 (E_RNA) where: Base-Base interactions energy: -338.779 where: short stacking energy: -145.855 Base-Backbone interact. energy: -0.048 local terms energy: -146.322947 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -40.192 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: 157 Temperature: 0.950000 Total energy: -464.308292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.308292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.308292 (E_RNA) where: Base-Base interactions energy: -324.994 where: short stacking energy: -130.588 Base-Backbone interact. energy: -0.127 local terms energy: -139.187299 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -460.139776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.139776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.139776 (E_RNA) where: Base-Base interactions energy: -329.479 where: short stacking energy: -131.197 Base-Backbone interact. energy: -0.018 local terms energy: -130.642892 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -441.364580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.364580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.364580 (E_RNA) where: Base-Base interactions energy: -312.059 where: short stacking energy: -127.898 Base-Backbone interact. energy: -0.136 local terms energy: -129.168600 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -17.607 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: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -417.515970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.515970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.515970 (E_RNA) where: Base-Base interactions energy: -287.236 where: short stacking energy: -121.761 Base-Backbone interact. energy: -0.210 local terms energy: -130.069455 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -18.022 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: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -406.145512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.145512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.145512 (E_RNA) where: Base-Base interactions energy: -272.396 where: short stacking energy: -123.695 Base-Backbone interact. energy: -0.111 local terms energy: -133.638372 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -33.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -376.313530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.313530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.313530 (E_RNA) where: Base-Base interactions energy: -254.619 where: short stacking energy: -118.110 Base-Backbone interact. energy: -0.120 local terms energy: -121.574954 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -37.362 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: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -260.043707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.043707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.043707 (E_RNA) where: Base-Base interactions energy: -171.916 where: short stacking energy: -84.500 Base-Backbone interact. energy: 1.252 local terms energy: -89.380127 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -13.652 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: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -223.238331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.238331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.238331 (E_RNA) where: Base-Base interactions energy: -126.955 where: short stacking energy: -70.590 Base-Backbone interact. energy: -1.125 local terms energy: -95.157778 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -9.970 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: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -135.718459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.718459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.718459 (E_RNA) where: Base-Base interactions energy: -57.209 where: short stacking energy: -30.541 Base-Backbone interact. energy: 1.300 local terms energy: -79.809842 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -1.282 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: 158 Temperature: 0.900000 Total energy: -483.739041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.739041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.739041 (E_RNA) where: Base-Base interactions energy: -341.744 where: short stacking energy: -137.233 Base-Backbone interact. energy: -0.202 local terms energy: -141.792624 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -474.174962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.174962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.174962 (E_RNA) where: Base-Base interactions energy: -330.297 where: short stacking energy: -128.401 Base-Backbone interact. energy: -0.289 local terms energy: -143.588877 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -21.577 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: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -458.181359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.181359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.181359 (E_RNA) where: Base-Base interactions energy: -317.357 where: short stacking energy: -135.522 Base-Backbone interact. energy: -0.124 local terms energy: -140.699950 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -452.748766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.748766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.748766 (E_RNA) where: Base-Base interactions energy: -318.568 where: short stacking energy: -130.153 Base-Backbone interact. energy: 0.508 local terms energy: -134.689324 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -440.661279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.661279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.661279 (E_RNA) where: Base-Base interactions energy: -310.464 where: short stacking energy: -133.416 Base-Backbone interact. energy: -0.074 local terms energy: -130.122989 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -418.307557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.307557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.307557 (E_RNA) where: Base-Base interactions energy: -296.304 where: short stacking energy: -127.588 Base-Backbone interact. energy: 1.810 local terms energy: -123.813507 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -20.972 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: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -355.913946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.913946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.913946 (E_RNA) where: Base-Base interactions energy: -225.712 where: short stacking energy: -104.964 Base-Backbone interact. energy: -0.023 local terms energy: -130.179217 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -32.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -268.907485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.907485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.907485 (E_RNA) where: Base-Base interactions energy: -163.604 where: short stacking energy: -78.444 Base-Backbone interact. energy: -0.518 local terms energy: -104.785476 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -14.768 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: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -190.165375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.165375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.165375 (E_RNA) where: Base-Base interactions energy: -103.821 where: short stacking energy: -63.133 Base-Backbone interact. energy: -1.055 local terms energy: -85.289012 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -7.798 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: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -140.612728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.612728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.612728 (E_RNA) where: Base-Base interactions energy: -62.960 where: short stacking energy: -49.835 Base-Backbone interact. energy: -1.022 local terms energy: -76.630509 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: 1.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -476.474849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.474849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.474849 (E_RNA) where: Base-Base interactions energy: -338.126 where: short stacking energy: -141.663 Base-Backbone interact. energy: -1.155 local terms energy: -137.194258 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -478.825189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.825189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.825189 (E_RNA) where: Base-Base interactions energy: -345.281 where: short stacking energy: -144.858 Base-Backbone interact. energy: -0.445 local terms energy: -133.099213 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -11.854 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: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -461.696277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.696277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.696277 (E_RNA) where: Base-Base interactions energy: -326.366 where: short stacking energy: -128.781 Base-Backbone interact. energy: -0.289 local terms energy: -135.041004 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -16.086 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: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -454.062880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.062880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.062880 (E_RNA) where: Base-Base interactions energy: -316.952 where: short stacking energy: -133.153 Base-Backbone interact. energy: -1.065 local terms energy: -136.046299 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -460.495693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.495693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.495693 (E_RNA) where: Base-Base interactions energy: -335.951 where: short stacking energy: -141.683 Base-Backbone interact. energy: -0.143 local terms energy: -124.401119 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -36.420 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: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -408.743985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.743985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.743985 (E_RNA) where: Base-Base interactions energy: -285.843 where: short stacking energy: -111.604 Base-Backbone interact. energy: 0.125 local terms energy: -123.025884 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -35.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -362.785037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.785037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.785037 (E_RNA) where: Base-Base interactions energy: -240.247 where: short stacking energy: -114.772 Base-Backbone interact. energy: -0.295 local terms energy: -122.243228 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -277.244229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.244229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.244229 (E_RNA) where: Base-Base interactions energy: -174.632 where: short stacking energy: -84.624 Base-Backbone interact. energy: -0.229 local terms energy: -102.382948 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -12.094 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: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -190.639559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.639559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.639559 (E_RNA) where: Base-Base interactions energy: -109.955 where: short stacking energy: -50.787 Base-Backbone interact. energy: -0.484 local terms energy: -80.200335 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -0.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -131.908628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.908628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.908628 (E_RNA) where: Base-Base interactions energy: -44.424 where: short stacking energy: -44.424 Base-Backbone interact. energy: -0.143 local terms energy: -87.341636 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -13.615 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: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -474.883872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.883872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.883872 (E_RNA) where: Base-Base interactions energy: -333.038 where: short stacking energy: -143.606 Base-Backbone interact. energy: -0.681 local terms energy: -141.165148 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -37.744 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: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -468.466070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.466070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.466070 (E_RNA) where: Base-Base interactions energy: -328.045 where: short stacking energy: -146.134 Base-Backbone interact. energy: -1.659 local terms energy: -138.762037 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -40.094 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: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -454.814674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.814674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.814674 (E_RNA) where: Base-Base interactions energy: -317.200 where: short stacking energy: -133.331 Base-Backbone interact. energy: -0.889 local terms energy: -136.725271 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -457.159221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.159221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.159221 (E_RNA) where: Base-Base interactions energy: -318.890 where: short stacking energy: -140.410 Base-Backbone interact. energy: -0.012 local terms energy: -138.257070 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -440.184388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.184388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.184388 (E_RNA) where: Base-Base interactions energy: -317.344 where: short stacking energy: -130.288 Base-Backbone interact. energy: -0.281 local terms energy: -122.558564 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -36.568 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: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -405.640113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.640113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.640113 (E_RNA) where: Base-Base interactions energy: -286.111 where: short stacking energy: -117.251 Base-Backbone interact. energy: -0.101 local terms energy: -119.427417 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -320.390674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.390674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.390674 (E_RNA) where: Base-Base interactions energy: -211.174 where: short stacking energy: -90.007 Base-Backbone interact. energy: -0.236 local terms energy: -108.980476 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -265.338664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.338664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.338664 (E_RNA) where: Base-Base interactions energy: -160.115 where: short stacking energy: -87.609 Base-Backbone interact. energy: -0.533 local terms energy: -104.691049 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -10.266 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: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -186.655827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.655827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.655827 (E_RNA) where: Base-Base interactions energy: -94.486 where: short stacking energy: -50.151 Base-Backbone interact. energy: 4.249 local terms energy: -96.419326 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -4.467 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: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -139.484829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.484829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.484829 (E_RNA) where: Base-Base interactions energy: -54.047 where: short stacking energy: -50.188 Base-Backbone interact. energy: -0.114 local terms energy: -85.323857 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -17.162 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: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -468.566415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.566415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.566415 (E_RNA) where: Base-Base interactions energy: -324.390 where: short stacking energy: -140.969 Base-Backbone interact. energy: -0.364 local terms energy: -143.812969 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -468.971542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.971542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.971542 (E_RNA) where: Base-Base interactions energy: -334.857 where: short stacking energy: -134.694 Base-Backbone interact. energy: -0.185 local terms energy: -133.929232 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -456.510655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.510655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.510655 (E_RNA) where: Base-Base interactions energy: -323.176 where: short stacking energy: -136.750 Base-Backbone interact. energy: -0.254 local terms energy: -133.081444 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -462.552983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.552983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.552983 (E_RNA) where: Base-Base interactions energy: -324.224 where: short stacking energy: -135.442 Base-Backbone interact. energy: -1.018 local terms energy: -137.310770 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -437.919130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.919130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.919130 (E_RNA) where: Base-Base interactions energy: -305.988 where: short stacking energy: -132.377 Base-Backbone interact. energy: 0.105 local terms energy: -132.036195 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -37.096 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: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -402.128523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.128523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.128523 (E_RNA) where: Base-Base interactions energy: -279.308 where: short stacking energy: -119.778 Base-Backbone interact. energy: -0.217 local terms energy: -122.603115 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -29.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -322.047301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.047301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.047301 (E_RNA) where: Base-Base interactions energy: -212.018 where: short stacking energy: -92.925 Base-Backbone interact. energy: -0.076 local terms energy: -109.953146 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -229.044364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.044364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.044364 (E_RNA) where: Base-Base interactions energy: -129.448 where: short stacking energy: -76.515 Base-Backbone interact. energy: 1.204 local terms energy: -100.800280 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -16.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -244.191817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.191817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.191817 (E_RNA) where: Base-Base interactions energy: -144.931 where: short stacking energy: -74.752 Base-Backbone interact. energy: -0.170 local terms energy: -99.091098 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -20.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -125.459511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.459511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.459511 (E_RNA) where: Base-Base interactions energy: -55.495 where: short stacking energy: -33.373 Base-Backbone interact. energy: -0.605 local terms energy: -69.359817 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: 4.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -486.124177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.124177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.124177 (E_RNA) where: Base-Base interactions energy: -336.523 where: short stacking energy: -144.809 Base-Backbone interact. energy: -0.297 local terms energy: -149.304498 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -38.173 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: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -475.575886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.575886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.575886 (E_RNA) where: Base-Base interactions energy: -332.298 where: short stacking energy: -134.699 Base-Backbone interact. energy: -0.635 local terms energy: -142.642215 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -42.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -465.343536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.343536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.343536 (E_RNA) where: Base-Base interactions energy: -329.411 where: short stacking energy: -133.118 Base-Backbone interact. energy: -0.256 local terms energy: -135.676158 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -20.524 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: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -443.855638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.855638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.855638 (E_RNA) where: Base-Base interactions energy: -306.971 where: short stacking energy: -126.176 Base-Backbone interact. energy: -0.317 local terms energy: -136.567924 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -442.065329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.065329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.065329 (E_RNA) where: Base-Base interactions energy: -301.421 where: short stacking energy: -125.950 Base-Backbone interact. energy: -0.142 local terms energy: -140.502128 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -402.251160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.251160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.251160 (E_RNA) where: Base-Base interactions energy: -285.648 where: short stacking energy: -122.053 Base-Backbone interact. energy: -0.009 local terms energy: -116.594521 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -31.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -316.043848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.043848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.043848 (E_RNA) where: Base-Base interactions energy: -204.615 where: short stacking energy: -96.517 Base-Backbone interact. energy: -0.310 local terms energy: -111.118570 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -22.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -249.054438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.054438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.054438 (E_RNA) where: Base-Base interactions energy: -156.857 where: short stacking energy: -71.760 Base-Backbone interact. energy: -0.248 local terms energy: -91.949916 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -16.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -172.579172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.579172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.579172 (E_RNA) where: Base-Base interactions energy: -84.528 where: short stacking energy: -37.575 Base-Backbone interact. energy: -1.871 local terms energy: -86.180490 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -2.878 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: 162 Temperature: 1.350000 Total energy: -242.297434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.297434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.297434 (E_RNA) where: Base-Base interactions energy: -157.310 where: short stacking energy: -83.525 Base-Backbone interact. energy: -1.190 local terms energy: -83.797035 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -16.249 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: 163 Temperature: 0.900000 Total energy: -483.350677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.350677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.350677 (E_RNA) where: Base-Base interactions energy: -332.158 where: short stacking energy: -139.018 Base-Backbone interact. energy: -0.008 local terms energy: -151.184648 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -462.328737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.328737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.328737 (E_RNA) where: Base-Base interactions energy: -320.767 where: short stacking energy: -133.734 Base-Backbone interact. energy: -0.106 local terms energy: -141.455689 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -484.766665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.766665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.766665 (E_RNA) where: Base-Base interactions energy: -341.807 where: short stacking energy: -134.792 Base-Backbone interact. energy: -0.009 local terms energy: -142.950858 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -22.086 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: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -449.249180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.249180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.249180 (E_RNA) where: Base-Base interactions energy: -316.759 where: short stacking energy: -128.828 Base-Backbone interact. energy: -0.033 local terms energy: -132.457074 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -22.058 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: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -427.775891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.775891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.775891 (E_RNA) where: Base-Base interactions energy: -305.427 where: short stacking energy: -129.657 Base-Backbone interact. energy: -0.212 local terms energy: -122.137220 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -30.137 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: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -403.358728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.358728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.358728 (E_RNA) where: Base-Base interactions energy: -284.570 where: short stacking energy: -114.800 Base-Backbone interact. energy: -0.069 local terms energy: -118.719576 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -331.643693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.643693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.643693 (E_RNA) where: Base-Base interactions energy: -221.904 where: short stacking energy: -100.237 Base-Backbone interact. energy: -0.387 local terms energy: -109.352146 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -26.014 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: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -269.584764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.584764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.584764 (E_RNA) where: Base-Base interactions energy: -175.083 where: short stacking energy: -82.109 Base-Backbone interact. energy: 0.326 local terms energy: -94.827629 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -12.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -151.514696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.514696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.514696 (E_RNA) where: Base-Base interactions energy: -57.798 where: short stacking energy: -38.658 Base-Backbone interact. energy: -0.152 local terms energy: -93.564760 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -5.538 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: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -235.093975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.093975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.093975 (E_RNA) where: Base-Base interactions energy: -141.665 where: short stacking energy: -62.871 Base-Backbone interact. energy: 1.190 local terms energy: -94.618695 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -5.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -466.210128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.210128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.210128 (E_RNA) where: Base-Base interactions energy: -333.661 where: short stacking energy: -127.863 Base-Backbone interact. energy: -0.578 local terms energy: -131.970849 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -18.470 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: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -469.256163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.256163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.256163 (E_RNA) where: Base-Base interactions energy: -330.392 where: short stacking energy: -140.841 Base-Backbone interact. energy: -1.040 local terms energy: -137.824458 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -474.274683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.274683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.274683 (E_RNA) where: Base-Base interactions energy: -336.950 where: short stacking energy: -142.301 Base-Backbone interact. energy: -0.011 local terms energy: -137.313991 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -448.771837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.771837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.771837 (E_RNA) where: Base-Base interactions energy: -317.590 where: short stacking energy: -132.159 Base-Backbone interact. energy: -0.172 local terms energy: -131.009295 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -418.627671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.627671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.627671 (E_RNA) where: Base-Base interactions energy: -289.454 where: short stacking energy: -120.589 Base-Backbone interact. energy: -0.291 local terms energy: -128.882538 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -422.677207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.677207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.677207 (E_RNA) where: Base-Base interactions energy: -307.619 where: short stacking energy: -129.519 Base-Backbone interact. energy: -1.056 local terms energy: -114.001896 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -29.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -363.099728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.099728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.099728 (E_RNA) where: Base-Base interactions energy: -245.359 where: short stacking energy: -106.037 Base-Backbone interact. energy: -0.020 local terms energy: -117.720671 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -25.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -260.130900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.130900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.130900 (E_RNA) where: Base-Base interactions energy: -167.166 where: short stacking energy: -63.910 Base-Backbone interact. energy: -0.474 local terms energy: -92.490916 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -13.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -254.871763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.871763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.871763 (E_RNA) where: Base-Base interactions energy: -155.004 where: short stacking energy: -86.373 Base-Backbone interact. energy: -0.173 local terms energy: -99.694048 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -22.192 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: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -133.732304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.732304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.732304 (E_RNA) where: Base-Base interactions energy: -55.667 where: short stacking energy: -48.462 Base-Backbone interact. energy: -0.197 local terms energy: -77.868922 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -4.943 tors. eta vs tors. theta energy: -3.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -468.283928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.283928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.283928 (E_RNA) where: Base-Base interactions energy: -336.406 where: short stacking energy: -133.138 Base-Backbone interact. energy: -0.683 local terms energy: -131.194649 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -34.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -472.835341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.835341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.835341 (E_RNA) where: Base-Base interactions energy: -335.424 where: short stacking energy: -137.935 Base-Backbone interact. energy: -0.926 local terms energy: -136.485414 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -41.931 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: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -463.164954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.164954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.164954 (E_RNA) where: Base-Base interactions energy: -342.847 where: short stacking energy: -141.399 Base-Backbone interact. energy: -0.144 local terms energy: -120.174493 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -447.854897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.854897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.854897 (E_RNA) where: Base-Base interactions energy: -320.186 where: short stacking energy: -138.907 Base-Backbone interact. energy: -0.805 local terms energy: -126.863909 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -17.072 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: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -410.834885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.834885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.834885 (E_RNA) where: Base-Base interactions energy: -287.110 where: short stacking energy: -119.631 Base-Backbone interact. energy: -0.027 local terms energy: -123.698346 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -29.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -406.503963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.503963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.503963 (E_RNA) where: Base-Base interactions energy: -287.095 where: short stacking energy: -114.890 Base-Backbone interact. energy: 1.020 local terms energy: -120.429108 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -29.421 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: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -367.518168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.518168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.518168 (E_RNA) where: Base-Base interactions energy: -248.699 where: short stacking energy: -119.113 Base-Backbone interact. energy: -0.687 local terms energy: -118.132332 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -275.572847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.572847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.572847 (E_RNA) where: Base-Base interactions energy: -173.202 where: short stacking energy: -79.855 Base-Backbone interact. energy: 1.256 local terms energy: -103.626541 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -233.488830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.488830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.488830 (E_RNA) where: Base-Base interactions energy: -136.041 where: short stacking energy: -68.647 Base-Backbone interact. energy: -1.532 local terms energy: -95.916006 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -7.382 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: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -136.672576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.672576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.672576 (E_RNA) where: Base-Base interactions energy: -50.964 where: short stacking energy: -35.692 Base-Backbone interact. energy: -1.753 local terms energy: -83.955316 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -0.315 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: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -472.012696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.012696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.012696 (E_RNA) where: Base-Base interactions energy: -333.842 where: short stacking energy: -135.394 Base-Backbone interact. energy: -0.425 local terms energy: -137.744877 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -469.028506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.028506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.028506 (E_RNA) where: Base-Base interactions energy: -336.987 where: short stacking energy: -132.364 Base-Backbone interact. energy: 0.162 local terms energy: -132.203751 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -37.598 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: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -459.609265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.609265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.609265 (E_RNA) where: Base-Base interactions energy: -327.922 where: short stacking energy: -130.523 Base-Backbone interact. energy: -0.413 local terms energy: -131.274753 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -18.422 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: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -440.574856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.574856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.574856 (E_RNA) where: Base-Base interactions energy: -304.965 where: short stacking energy: -129.453 Base-Backbone interact. energy: -1.295 local terms energy: -134.314993 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -429.148164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.148164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.148164 (E_RNA) where: Base-Base interactions energy: -314.786 where: short stacking energy: -122.540 Base-Backbone interact. energy: -0.290 local terms energy: -114.072646 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -32.620 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: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -417.381226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.381226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.381226 (E_RNA) where: Base-Base interactions energy: -297.366 where: short stacking energy: -118.305 Base-Backbone interact. energy: -0.279 local terms energy: -119.735979 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -365.171523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.171523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.171523 (E_RNA) where: Base-Base interactions energy: -242.610 where: short stacking energy: -114.582 Base-Backbone interact. energy: -0.811 local terms energy: -121.750856 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -33.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -265.168833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.168833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.168833 (E_RNA) where: Base-Base interactions energy: -165.815 where: short stacking energy: -82.094 Base-Backbone interact. energy: -0.795 local terms energy: -98.558265 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -20.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -221.093117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.093117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.093117 (E_RNA) where: Base-Base interactions energy: -133.329 where: short stacking energy: -63.822 Base-Backbone interact. energy: 0.952 local terms energy: -88.716209 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -6.919 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: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -131.722196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.722196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.722196 (E_RNA) where: Base-Base interactions energy: -69.583 where: short stacking energy: -45.828 Base-Backbone interact. energy: -0.513 local terms energy: -61.626307 where: bonds (distance) C4'-P energy: -9.537 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: 1.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -476.197568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.197568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.197568 (E_RNA) where: Base-Base interactions energy: -336.594 where: short stacking energy: -140.058 Base-Backbone interact. energy: -0.851 local terms energy: -138.752362 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -34.007 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: 167 Temperature: 0.950000 Total energy: -478.106749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.106749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.106749 (E_RNA) where: Base-Base interactions energy: -338.658 where: short stacking energy: -136.135 Base-Backbone interact. energy: -0.987 local terms energy: -138.462440 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -457.280132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.280132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.280132 (E_RNA) where: Base-Base interactions energy: -322.918 where: short stacking energy: -129.218 Base-Backbone interact. energy: -0.198 local terms energy: -134.164039 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -31.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -434.151142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.151142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.151142 (E_RNA) where: Base-Base interactions energy: -303.360 where: short stacking energy: -122.667 Base-Backbone interact. energy: -0.212 local terms energy: -130.579416 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -31.214 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: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -439.259523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.259523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.259523 (E_RNA) where: Base-Base interactions energy: -314.651 where: short stacking energy: -128.254 Base-Backbone interact. energy: -0.177 local terms energy: -124.432297 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -383.724626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.724626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.724626 (E_RNA) where: Base-Base interactions energy: -261.322 where: short stacking energy: -99.750 Base-Backbone interact. energy: -0.136 local terms energy: -122.266468 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -389.535586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.535586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.535586 (E_RNA) where: Base-Base interactions energy: -271.457 where: short stacking energy: -116.082 Base-Backbone interact. energy: -0.034 local terms energy: -118.044582 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -14.541 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: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -249.074400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.074400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.074400 (E_RNA) where: Base-Base interactions energy: -149.982 where: short stacking energy: -75.034 Base-Backbone interact. energy: 0.470 local terms energy: -99.563113 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -10.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -273.187881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.187881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.187881 (E_RNA) where: Base-Base interactions energy: -170.853 where: short stacking energy: -90.937 Base-Backbone interact. energy: 1.078 local terms energy: -103.412864 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -18.169 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: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -144.814142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.814142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.814142 (E_RNA) where: Base-Base interactions energy: -69.780 where: short stacking energy: -36.256 Base-Backbone interact. energy: 0.371 local terms energy: -75.405158 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: 3.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -466.679748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.679748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.679748 (E_RNA) where: Base-Base interactions energy: -323.861 where: short stacking energy: -131.324 Base-Backbone interact. energy: -0.248 local terms energy: -142.570410 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -469.855438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.855438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.855438 (E_RNA) where: Base-Base interactions energy: -337.741 where: short stacking energy: -140.329 Base-Backbone interact. energy: -0.216 local terms energy: -131.898326 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -447.561862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.561862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.561862 (E_RNA) where: Base-Base interactions energy: -318.345 where: short stacking energy: -132.893 Base-Backbone interact. energy: -0.147 local terms energy: -129.069771 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -33.705 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: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -447.757841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.757841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.757841 (E_RNA) where: Base-Base interactions energy: -309.951 where: short stacking energy: -130.214 Base-Backbone interact. energy: -0.044 local terms energy: -137.762199 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -21.527 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: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -445.929007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.929007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.929007 (E_RNA) where: Base-Base interactions energy: -314.105 where: short stacking energy: -133.367 Base-Backbone interact. energy: -0.406 local terms energy: -131.417624 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -31.036 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: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -361.209034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.209034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.209034 (E_RNA) where: Base-Base interactions energy: -252.577 where: short stacking energy: -111.294 Base-Backbone interact. energy: -0.006 local terms energy: -108.625957 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -28.234 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: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -401.173776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.173776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.173776 (E_RNA) where: Base-Base interactions energy: -279.729 where: short stacking energy: -114.341 Base-Backbone interact. energy: -0.403 local terms energy: -121.041917 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -28.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -264.458512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.458512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.458512 (E_RNA) where: Base-Base interactions energy: -157.927 where: short stacking energy: -84.484 Base-Backbone interact. energy: 0.078 local terms energy: -106.609752 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -15.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -275.411110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.411110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.411110 (E_RNA) where: Base-Base interactions energy: -175.497 where: short stacking energy: -87.551 Base-Backbone interact. energy: -1.585 local terms energy: -98.329312 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -14.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -140.100299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.100299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.100299 (E_RNA) where: Base-Base interactions energy: -62.628 where: short stacking energy: -39.149 Base-Backbone interact. energy: -0.675 local terms energy: -76.796655 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -5.342 tors. eta vs tors. theta energy: -4.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -483.704452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.704452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.704452 (E_RNA) where: Base-Base interactions energy: -342.578 where: short stacking energy: -137.038 Base-Backbone interact. energy: -0.044 local terms energy: -141.082404 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -21.428 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: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -465.464574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.464574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.464574 (E_RNA) where: Base-Base interactions energy: -324.146 where: short stacking energy: -122.051 Base-Backbone interact. energy: -0.286 local terms energy: -141.032673 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -460.244537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.244537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.244537 (E_RNA) where: Base-Base interactions energy: -327.210 where: short stacking energy: -133.633 Base-Backbone interact. energy: -0.322 local terms energy: -132.712289 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -32.508 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: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -436.478873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.478873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.478873 (E_RNA) where: Base-Base interactions energy: -309.359 where: short stacking energy: -120.615 Base-Backbone interact. energy: -0.513 local terms energy: -126.606183 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -446.140160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.140160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.140160 (E_RNA) where: Base-Base interactions energy: -310.267 where: short stacking energy: -135.714 Base-Backbone interact. energy: -0.203 local terms energy: -135.670822 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -18.824 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: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -414.722485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.722485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.722485 (E_RNA) where: Base-Base interactions energy: -301.165 where: short stacking energy: -124.501 Base-Backbone interact. energy: -0.358 local terms energy: -113.198955 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -38.520 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: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -325.212370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.212370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.212370 (E_RNA) where: Base-Base interactions energy: -227.749 where: short stacking energy: -106.925 Base-Backbone interact. energy: -0.082 local terms energy: -97.381381 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -17.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -282.044780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.044780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.044780 (E_RNA) where: Base-Base interactions energy: -174.260 where: short stacking energy: -78.909 Base-Backbone interact. energy: -0.888 local terms energy: -106.896662 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -15.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -268.249992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.249992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.249992 (E_RNA) where: Base-Base interactions energy: -162.102 where: short stacking energy: -73.223 Base-Backbone interact. energy: -0.228 local terms energy: -105.919451 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -12.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -141.125939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.125939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.125939 (E_RNA) where: Base-Base interactions energy: -52.009 where: short stacking energy: -47.514 Base-Backbone interact. energy: 2.624 local terms energy: -91.740447 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -7.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -476.491464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.491464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.491464 (E_RNA) where: Base-Base interactions energy: -341.570 where: short stacking energy: -137.883 Base-Backbone interact. energy: -0.392 local terms energy: -134.529612 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -462.015059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.015059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.015059 (E_RNA) where: Base-Base interactions energy: -327.219 where: short stacking energy: -139.030 Base-Backbone interact. energy: -1.229 local terms energy: -133.566704 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -40.978 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: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -451.055815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.055815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.055815 (E_RNA) where: Base-Base interactions energy: -323.846 where: short stacking energy: -124.221 Base-Backbone interact. energy: -0.202 local terms energy: -127.007782 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -34.686 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: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -463.486647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.486647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.486647 (E_RNA) where: Base-Base interactions energy: -335.884 where: short stacking energy: -140.811 Base-Backbone interact. energy: -0.083 local terms energy: -127.520337 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -427.623137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.623137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.623137 (E_RNA) where: Base-Base interactions energy: -304.274 where: short stacking energy: -122.908 Base-Backbone interact. energy: -0.149 local terms energy: -123.200553 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -31.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -426.630599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.630599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.630599 (E_RNA) where: Base-Base interactions energy: -292.797 where: short stacking energy: -116.802 Base-Backbone interact. energy: -0.638 local terms energy: -133.195953 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -33.664 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: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -318.739046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.739046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.739046 (E_RNA) where: Base-Base interactions energy: -215.071 where: short stacking energy: -104.031 Base-Backbone interact. energy: -0.262 local terms energy: -103.405898 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -26.489 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: 170 Temperature: 1.250000 Total energy: -277.573176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.573176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.573176 (E_RNA) where: Base-Base interactions energy: -185.326 where: short stacking energy: -94.687 Base-Backbone interact. energy: -0.684 local terms energy: -91.563985 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -22.163 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: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -148.393663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.393663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.393663 (E_RNA) where: Base-Base interactions energy: -58.072 where: short stacking energy: -56.420 Base-Backbone interact. energy: -0.202 local terms energy: -90.119562 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -4.854 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: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -255.028306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.028306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.028306 (E_RNA) where: Base-Base interactions energy: -154.381 where: short stacking energy: -67.641 Base-Backbone interact. energy: -0.458 local terms energy: -100.188522 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -14.339 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: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -477.365726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.365726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.365726 (E_RNA) where: Base-Base interactions energy: -334.542 where: short stacking energy: -136.042 Base-Backbone interact. energy: -0.194 local terms energy: -142.630407 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -466.809350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.809350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.809350 (E_RNA) where: Base-Base interactions energy: -318.867 where: short stacking energy: -133.498 Base-Backbone interact. energy: -0.887 local terms energy: -147.056165 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -448.874133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.874133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.874133 (E_RNA) where: Base-Base interactions energy: -309.515 where: short stacking energy: -124.140 Base-Backbone interact. energy: -0.637 local terms energy: -138.722704 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -33.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -445.045720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.045720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.045720 (E_RNA) where: Base-Base interactions energy: -311.831 where: short stacking energy: -123.476 Base-Backbone interact. energy: -0.801 local terms energy: -132.414292 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -31.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -444.922705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.922705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.922705 (E_RNA) where: Base-Base interactions energy: -312.312 where: short stacking energy: -133.886 Base-Backbone interact. energy: -0.573 local terms energy: -132.036970 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -431.277195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.277195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.277195 (E_RNA) where: Base-Base interactions energy: -311.201 where: short stacking energy: -133.385 Base-Backbone interact. energy: -0.950 local terms energy: -119.125857 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -35.755 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: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -305.221518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.221518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.221518 (E_RNA) where: Base-Base interactions energy: -213.308 where: short stacking energy: -104.805 Base-Backbone interact. energy: -0.166 local terms energy: -91.747866 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -24.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -255.418597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.418597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.418597 (E_RNA) where: Base-Base interactions energy: -154.633 where: short stacking energy: -84.318 Base-Backbone interact. energy: -0.729 local terms energy: -100.057062 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -19.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -130.290054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.290054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.290054 (E_RNA) where: Base-Base interactions energy: -51.106 where: short stacking energy: -44.856 Base-Backbone interact. energy: -0.408 local terms energy: -78.775847 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -2.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -247.742043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.742043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.742043 (E_RNA) where: Base-Base interactions energy: -150.242 where: short stacking energy: -76.711 Base-Backbone interact. energy: -0.273 local terms energy: -97.226882 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -16.278 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: 172 Temperature: 0.900000 Total energy: -480.594078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.594078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.594078 (E_RNA) where: Base-Base interactions energy: -339.647 where: short stacking energy: -132.540 Base-Backbone interact. energy: -0.103 local terms energy: -140.844291 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -463.672668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.672668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.672668 (E_RNA) where: Base-Base interactions energy: -317.932 where: short stacking energy: -139.786 Base-Backbone interact. energy: -0.794 local terms energy: -144.947256 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -41.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -453.118831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.118831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.118831 (E_RNA) where: Base-Base interactions energy: -322.107 where: short stacking energy: -126.354 Base-Backbone interact. energy: -0.565 local terms energy: -130.447094 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -22.006 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: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -437.660142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.660142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.660142 (E_RNA) where: Base-Base interactions energy: -319.234 where: short stacking energy: -123.296 Base-Backbone interact. energy: -0.250 local terms energy: -118.177040 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -23.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -417.291401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.291401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.291401 (E_RNA) where: Base-Base interactions energy: -299.583 where: short stacking energy: -122.678 Base-Backbone interact. energy: -0.014 local terms energy: -117.693707 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -30.641 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: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -437.585568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.585568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.585568 (E_RNA) where: Base-Base interactions energy: -309.933 where: short stacking energy: -130.943 Base-Backbone interact. energy: -0.285 local terms energy: -127.366793 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -275.223601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.223601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.223601 (E_RNA) where: Base-Base interactions energy: -163.623 where: short stacking energy: -86.504 Base-Backbone interact. energy: -0.355 local terms energy: -111.245517 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -21.224 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: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -313.214124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.214124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.214124 (E_RNA) where: Base-Base interactions energy: -204.049 where: short stacking energy: -93.166 Base-Backbone interact. energy: -0.854 local terms energy: -108.310291 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -25.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -254.129132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.129132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.129132 (E_RNA) where: Base-Base interactions energy: -161.374 where: short stacking energy: -74.246 Base-Backbone interact. energy: -0.308 local terms energy: -92.447127 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -12.207 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: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -129.480848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.480848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.480848 (E_RNA) where: Base-Base interactions energy: -44.507 where: short stacking energy: -39.564 Base-Backbone interact. energy: 0.649 local terms energy: -85.623494 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: 0.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -484.265107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.265107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.265107 (E_RNA) where: Base-Base interactions energy: -345.303 where: short stacking energy: -148.736 Base-Backbone interact. energy: -0.121 local terms energy: -138.840618 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -20.077 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: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -459.306397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.306397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.306397 (E_RNA) where: Base-Base interactions energy: -314.085 where: short stacking energy: -126.965 Base-Backbone interact. energy: -1.964 local terms energy: -143.256606 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -35.766 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: 173 Temperature: 1.000000 Total energy: -460.591068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.591068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.591068 (E_RNA) where: Base-Base interactions energy: -320.206 where: short stacking energy: -140.469 Base-Backbone interact. energy: -0.398 local terms energy: -139.986933 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -36.885 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: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -436.067198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.067198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.067198 (E_RNA) where: Base-Base interactions energy: -308.387 where: short stacking energy: -121.939 Base-Backbone interact. energy: -0.741 local terms energy: -126.939177 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -31.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -423.515948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.515948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.515948 (E_RNA) where: Base-Base interactions energy: -292.614 where: short stacking energy: -122.960 Base-Backbone interact. energy: -0.392 local terms energy: -130.510221 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -33.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -427.879589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.879589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.879589 (E_RNA) where: Base-Base interactions energy: -296.344 where: short stacking energy: -127.811 Base-Backbone interact. energy: -0.536 local terms energy: -130.999150 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -34.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -283.249437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.249437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.249437 (E_RNA) where: Base-Base interactions energy: -174.832 where: short stacking energy: -88.720 Base-Backbone interact. energy: -0.653 local terms energy: -107.764077 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -16.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -287.569600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.569600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.569600 (E_RNA) where: Base-Base interactions energy: -186.906 where: short stacking energy: -79.170 Base-Backbone interact. energy: 0.151 local terms energy: -100.813784 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -23.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -303.192160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.192160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.192160 (E_RNA) where: Base-Base interactions energy: -212.999 where: short stacking energy: -94.282 Base-Backbone interact. energy: -0.678 local terms energy: -89.514957 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -10.256 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: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -133.763843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.763843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.763843 (E_RNA) where: Base-Base interactions energy: -56.183 where: short stacking energy: -41.132 Base-Backbone interact. energy: 0.333 local terms energy: -77.913968 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: 0.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -479.518691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.518691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.518691 (E_RNA) where: Base-Base interactions energy: -342.506 where: short stacking energy: -134.994 Base-Backbone interact. energy: 1.184 local terms energy: -138.197306 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -37.477 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: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -465.420133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.420133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.420133 (E_RNA) where: Base-Base interactions energy: -320.177 where: short stacking energy: -137.592 Base-Backbone interact. energy: -0.739 local terms energy: -144.505030 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -444.873768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.873768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.873768 (E_RNA) where: Base-Base interactions energy: -325.758 where: short stacking energy: -136.571 Base-Backbone interact. energy: -0.484 local terms energy: -118.631162 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -28.704 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: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -440.770661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.770661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.770661 (E_RNA) where: Base-Base interactions energy: -310.156 where: short stacking energy: -132.673 Base-Backbone interact. energy: -1.279 local terms energy: -129.335263 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -428.772065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.772065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.772065 (E_RNA) where: Base-Base interactions energy: -298.442 where: short stacking energy: -122.898 Base-Backbone interact. energy: -0.024 local terms energy: -130.305666 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -420.523505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.523505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.523505 (E_RNA) where: Base-Base interactions energy: -302.905 where: short stacking energy: -122.644 Base-Backbone interact. energy: -0.079 local terms energy: -117.540130 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -18.190 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: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -304.329810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.329810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.329810 (E_RNA) where: Base-Base interactions energy: -196.084 where: short stacking energy: -88.655 Base-Backbone interact. energy: 1.457 local terms energy: -109.702635 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -18.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -265.159774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.159774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.159774 (E_RNA) where: Base-Base interactions energy: -165.947 where: short stacking energy: -85.115 Base-Backbone interact. energy: -0.438 local terms energy: -98.774833 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -19.736 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: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -301.120125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.120125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.120125 (E_RNA) where: Base-Base interactions energy: -199.939 where: short stacking energy: -81.008 Base-Backbone interact. energy: 1.661 local terms energy: -102.842968 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -16.096 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: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -128.305206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.305206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.305206 (E_RNA) where: Base-Base interactions energy: -49.530 where: short stacking energy: -28.546 Base-Backbone interact. energy: -0.607 local terms energy: -78.168240 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -1.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -481.681930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.681930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.681930 (E_RNA) where: Base-Base interactions energy: -339.304 where: short stacking energy: -144.793 Base-Backbone interact. energy: -0.063 local terms energy: -142.315060 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -40.299 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: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -464.616310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.616310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.616310 (E_RNA) where: Base-Base interactions energy: -323.748 where: short stacking energy: -141.757 Base-Backbone interact. energy: -0.480 local terms energy: -140.388330 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -37.201 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: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -440.690247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.690247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.690247 (E_RNA) where: Base-Base interactions energy: -312.998 where: short stacking energy: -126.499 Base-Backbone interact. energy: -0.355 local terms energy: -127.336834 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -31.636 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: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -446.615389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.615389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.615389 (E_RNA) where: Base-Base interactions energy: -315.292 where: short stacking energy: -131.713 Base-Backbone interact. energy: -0.040 local terms energy: -131.283007 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -18.009 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: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -428.705982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.705982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.705982 (E_RNA) where: Base-Base interactions energy: -309.268 where: short stacking energy: -116.764 Base-Backbone interact. energy: -0.640 local terms energy: -118.797822 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -26.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -420.090338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.090338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.090338 (E_RNA) where: Base-Base interactions energy: -294.018 where: short stacking energy: -129.327 Base-Backbone interact. energy: -0.516 local terms energy: -125.557167 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -302.138039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.138039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.138039 (E_RNA) where: Base-Base interactions energy: -184.858 where: short stacking energy: -96.355 Base-Backbone interact. energy: -0.469 local terms energy: -116.810953 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -18.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -323.325984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.325984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.325984 (E_RNA) where: Base-Base interactions energy: -205.240 where: short stacking energy: -105.873 Base-Backbone interact. energy: -0.546 local terms energy: -117.540845 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -28.471 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: 175 Temperature: 1.300000 Total energy: -258.239700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.239700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.239700 (E_RNA) where: Base-Base interactions energy: -162.439 where: short stacking energy: -70.151 Base-Backbone interact. energy: -1.108 local terms energy: -94.692580 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -12.491 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: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -144.094963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.094963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.094963 (E_RNA) where: Base-Base interactions energy: -69.722 where: short stacking energy: -50.236 Base-Backbone interact. energy: 1.435 local terms energy: -75.807839 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -9.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -479.808389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.808389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.808389 (E_RNA) where: Base-Base interactions energy: -336.808 where: short stacking energy: -137.132 Base-Backbone interact. energy: -0.013 local terms energy: -142.987587 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -466.900491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.900491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.900491 (E_RNA) where: Base-Base interactions energy: -329.990 where: short stacking energy: -139.783 Base-Backbone interact. energy: -0.020 local terms energy: -136.890721 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -451.293051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.293051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.293051 (E_RNA) where: Base-Base interactions energy: -320.943 where: short stacking energy: -129.895 Base-Backbone interact. energy: 3.183 local terms energy: -133.533100 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -36.300 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: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -435.252929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.252929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.252929 (E_RNA) where: Base-Base interactions energy: -308.505 where: short stacking energy: -126.150 Base-Backbone interact. energy: -0.280 local terms energy: -126.467723 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -31.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -431.866515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.866515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.866515 (E_RNA) where: Base-Base interactions energy: -290.683 where: short stacking energy: -127.650 Base-Backbone interact. energy: -0.147 local terms energy: -141.036837 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -34.779 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: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -408.313447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.313447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.313447 (E_RNA) where: Base-Base interactions energy: -285.084 where: short stacking energy: -112.020 Base-Backbone interact. energy: -0.664 local terms energy: -122.565467 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -29.151 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: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -335.737899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.737899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.737899 (E_RNA) where: Base-Base interactions energy: -232.749 where: short stacking energy: -100.707 Base-Backbone interact. energy: 0.081 local terms energy: -103.069090 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -24.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -297.608820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.608820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.608820 (E_RNA) where: Base-Base interactions energy: -190.120 where: short stacking energy: -96.616 Base-Backbone interact. energy: -0.494 local terms energy: -106.994957 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -26.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -230.135673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.135673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.135673 (E_RNA) where: Base-Base interactions energy: -123.620 where: short stacking energy: -57.157 Base-Backbone interact. energy: -0.219 local terms energy: -106.296480 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -13.057 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: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -122.235963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.235963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.235963 (E_RNA) where: Base-Base interactions energy: -40.068 where: short stacking energy: -39.760 Base-Backbone interact. energy: 0.128 local terms energy: -82.295283 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -1.061 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: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -476.783890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.783890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.783890 (E_RNA) where: Base-Base interactions energy: -341.742 where: short stacking energy: -141.577 Base-Backbone interact. energy: -0.009 local terms energy: -135.032623 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -470.040453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.040453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.040453 (E_RNA) where: Base-Base interactions energy: -333.980 where: short stacking energy: -142.976 Base-Backbone interact. energy: -0.478 local terms energy: -135.582693 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -34.872 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: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -464.761953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.761953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.761953 (E_RNA) where: Base-Base interactions energy: -325.558 where: short stacking energy: -134.966 Base-Backbone interact. energy: -0.147 local terms energy: -139.056379 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -430.105005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.105005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.105005 (E_RNA) where: Base-Base interactions energy: -302.878 where: short stacking energy: -127.013 Base-Backbone interact. energy: -0.787 local terms energy: -126.440187 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -438.660703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.660703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.660703 (E_RNA) where: Base-Base interactions energy: -305.139 where: short stacking energy: -122.231 Base-Backbone interact. energy: -0.014 local terms energy: -133.507854 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -422.130360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.130360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.130360 (E_RNA) where: Base-Base interactions energy: -295.525 where: short stacking energy: -112.099 Base-Backbone interact. energy: -0.056 local terms energy: -126.548956 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -12.372 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: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -347.930243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.930243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.930243 (E_RNA) where: Base-Base interactions energy: -231.669 where: short stacking energy: -99.812 Base-Backbone interact. energy: -0.488 local terms energy: -115.772896 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -27.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -311.218320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.218320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.218320 (E_RNA) where: Base-Base interactions energy: -202.200 where: short stacking energy: -84.138 Base-Backbone interact. energy: -0.249 local terms energy: -108.769963 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -25.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -228.648344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.648344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.648344 (E_RNA) where: Base-Base interactions energy: -143.315 where: short stacking energy: -74.383 Base-Backbone interact. energy: -0.290 local terms energy: -85.044143 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -10.578 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: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -171.934545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.934545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.934545 (E_RNA) where: Base-Base interactions energy: -76.863 where: short stacking energy: -52.303 Base-Backbone interact. energy: -0.081 local terms energy: -94.989797 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -6.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -474.840400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.840400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.840400 (E_RNA) where: Base-Base interactions energy: -336.060 where: short stacking energy: -142.780 Base-Backbone interact. energy: -0.478 local terms energy: -138.303008 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -44.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -472.153339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.153339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.153339 (E_RNA) where: Base-Base interactions energy: -334.557 where: short stacking energy: -134.951 Base-Backbone interact. energy: -0.062 local terms energy: -137.534040 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -40.589 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: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -464.718764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.718764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.718764 (E_RNA) where: Base-Base interactions energy: -333.643 where: short stacking energy: -135.850 Base-Backbone interact. energy: -0.508 local terms energy: -130.566971 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -423.724026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.724026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.724026 (E_RNA) where: Base-Base interactions energy: -296.525 where: short stacking energy: -131.721 Base-Backbone interact. energy: 0.009 local terms energy: -127.208392 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -450.384638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.384638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.384638 (E_RNA) where: Base-Base interactions energy: -319.533 where: short stacking energy: -125.376 Base-Backbone interact. energy: 1.173 local terms energy: -132.024734 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -18.758 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: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -443.926866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.926866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.926866 (E_RNA) where: Base-Base interactions energy: -305.192 where: short stacking energy: -120.346 Base-Backbone interact. energy: 0.009 local terms energy: -138.743861 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -34.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -356.068658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.068658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.068658 (E_RNA) where: Base-Base interactions energy: -238.633 where: short stacking energy: -100.588 Base-Backbone interact. energy: -0.576 local terms energy: -116.859424 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -19.057 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: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -308.249708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.249708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.249708 (E_RNA) where: Base-Base interactions energy: -194.554 where: short stacking energy: -84.938 Base-Backbone interact. energy: -0.557 local terms energy: -113.138524 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -16.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -188.025939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.025939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.025939 (E_RNA) where: Base-Base interactions energy: -96.752 where: short stacking energy: -61.870 Base-Backbone interact. energy: 1.095 local terms energy: -92.368888 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -12.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -232.372993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.372993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.372993 (E_RNA) where: Base-Base interactions energy: -149.204 where: short stacking energy: -65.336 Base-Backbone interact. energy: 0.758 local terms energy: -83.927034 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -6.967 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: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -483.455644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.455644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.455644 (E_RNA) where: Base-Base interactions energy: -341.713 where: short stacking energy: -144.881 Base-Backbone interact. energy: -0.621 local terms energy: -141.120874 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -481.719140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.719140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.719140 (E_RNA) where: Base-Base interactions energy: -339.936 where: short stacking energy: -142.517 Base-Backbone interact. energy: -0.031 local terms energy: -141.751822 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -461.802951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.802951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.802951 (E_RNA) where: Base-Base interactions energy: -324.201 where: short stacking energy: -132.223 Base-Backbone interact. energy: -0.573 local terms energy: -137.028874 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -458.080135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.080135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.080135 (E_RNA) where: Base-Base interactions energy: -323.478 where: short stacking energy: -137.528 Base-Backbone interact. energy: -0.663 local terms energy: -133.938519 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -20.497 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: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -435.100334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.100334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.100334 (E_RNA) where: Base-Base interactions energy: -301.849 where: short stacking energy: -125.498 Base-Backbone interact. energy: -0.646 local terms energy: -132.604882 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -31.895 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: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -415.856219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.856219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.856219 (E_RNA) where: Base-Base interactions energy: -296.311 where: short stacking energy: -118.175 Base-Backbone interact. energy: -0.508 local terms energy: -119.037453 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -32.173 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: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -346.565543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.565543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.565543 (E_RNA) where: Base-Base interactions energy: -227.721 where: short stacking energy: -96.777 Base-Backbone interact. energy: -0.212 local terms energy: -118.632900 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -24.979 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: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -303.438742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.438742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.438742 (E_RNA) where: Base-Base interactions energy: -199.388 where: short stacking energy: -104.706 Base-Backbone interact. energy: 3.746 local terms energy: -107.796878 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -25.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -167.351510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.351510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.351510 (E_RNA) where: Base-Base interactions energy: -89.099 where: short stacking energy: -37.821 Base-Backbone interact. energy: -0.859 local terms energy: -77.393204 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -7.743 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: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -209.289596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.289596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.289596 (E_RNA) where: Base-Base interactions energy: -119.233 where: short stacking energy: -57.248 Base-Backbone interact. energy: 0.259 local terms energy: -90.315032 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -10.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -470.313406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.313406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.313406 (E_RNA) where: Base-Base interactions energy: -324.761 where: short stacking energy: -134.616 Base-Backbone interact. energy: -0.001 local terms energy: -145.551458 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -473.187693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.187693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.187693 (E_RNA) where: Base-Base interactions energy: -337.232 where: short stacking energy: -134.380 Base-Backbone interact. energy: -0.299 local terms energy: -135.657271 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -37.584 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: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -454.156566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.156566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.156566 (E_RNA) where: Base-Base interactions energy: -321.450 where: short stacking energy: -131.590 Base-Backbone interact. energy: -0.013 local terms energy: -132.693566 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -36.414 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: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -449.768668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.768668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.768668 (E_RNA) where: Base-Base interactions energy: -328.605 where: short stacking energy: -138.830 Base-Backbone interact. energy: -0.347 local terms energy: -120.817066 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -415.184407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.184407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.184407 (E_RNA) where: Base-Base interactions energy: -284.684 where: short stacking energy: -123.059 Base-Backbone interact. energy: -0.002 local terms energy: -130.498665 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -33.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -425.270723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.270723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.270723 (E_RNA) where: Base-Base interactions energy: -304.979 where: short stacking energy: -122.549 Base-Backbone interact. energy: -0.155 local terms energy: -120.136819 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -31.806 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: 180 Temperature: 1.200000 Total energy: -372.117453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.117453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.117453 (E_RNA) where: Base-Base interactions energy: -240.324 where: short stacking energy: -106.729 Base-Backbone interact. energy: -0.291 local terms energy: -131.501963 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -33.459 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: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -265.834172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.834172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.834172 (E_RNA) where: Base-Base interactions energy: -161.550 where: short stacking energy: -81.845 Base-Backbone interact. energy: 1.519 local terms energy: -105.803349 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -20.627 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: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -262.213333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.213333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.213333 (E_RNA) where: Base-Base interactions energy: -160.933 where: short stacking energy: -74.774 Base-Backbone interact. energy: 1.170 local terms energy: -102.450967 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -14.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -136.456044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.456044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.456044 (E_RNA) where: Base-Base interactions energy: -54.152 where: short stacking energy: -42.533 Base-Backbone interact. energy: 1.233 local terms energy: -83.537008 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: 0.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -472.065602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.065602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.065602 (E_RNA) where: Base-Base interactions energy: -333.117 where: short stacking energy: -146.238 Base-Backbone interact. energy: -0.827 local terms energy: -138.122061 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -43.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -468.101233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.101233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.101233 (E_RNA) where: Base-Base interactions energy: -335.686 where: short stacking energy: -131.845 Base-Backbone interact. energy: -0.426 local terms energy: -131.989170 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -31.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -459.258266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.258266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.258266 (E_RNA) where: Base-Base interactions energy: -327.915 where: short stacking energy: -139.569 Base-Backbone interact. energy: -0.007 local terms energy: -131.336592 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -452.235967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.235967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.235967 (E_RNA) where: Base-Base interactions energy: -324.983 where: short stacking energy: -130.111 Base-Backbone interact. energy: -0.776 local terms energy: -126.476823 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -36.988 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: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -424.099073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.099073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.099073 (E_RNA) where: Base-Base interactions energy: -296.376 where: short stacking energy: -128.349 Base-Backbone interact. energy: -0.731 local terms energy: -126.991701 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -20.348 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: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -429.381227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.381227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.381227 (E_RNA) where: Base-Base interactions energy: -301.108 where: short stacking energy: -130.169 Base-Backbone interact. energy: -0.747 local terms energy: -127.525550 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -32.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -367.408327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.408327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.408327 (E_RNA) where: Base-Base interactions energy: -252.424 where: short stacking energy: -122.218 Base-Backbone interact. energy: 0.805 local terms energy: -115.789127 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -254.938484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.938484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.938484 (E_RNA) where: Base-Base interactions energy: -161.496 where: short stacking energy: -80.202 Base-Backbone interact. energy: -0.532 local terms energy: -92.911099 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -14.457 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: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -244.487671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.487671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.487671 (E_RNA) where: Base-Base interactions energy: -141.180 where: short stacking energy: -65.892 Base-Backbone interact. energy: -0.719 local terms energy: -102.588633 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -17.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -140.827100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.827100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.827100 (E_RNA) where: Base-Base interactions energy: -65.395 where: short stacking energy: -57.734 Base-Backbone interact. energy: -0.165 local terms energy: -75.267237 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -6.463 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: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -479.063861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.063861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.063861 (E_RNA) where: Base-Base interactions energy: -330.055 where: short stacking energy: -134.503 Base-Backbone interact. energy: -0.476 local terms energy: -148.532054 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -464.458781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.458781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.458781 (E_RNA) where: Base-Base interactions energy: -322.127 where: short stacking energy: -139.660 Base-Backbone interact. energy: -0.003 local terms energy: -142.328898 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -461.456572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.456572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.456572 (E_RNA) where: Base-Base interactions energy: -323.230 where: short stacking energy: -128.126 Base-Backbone interact. energy: -0.474 local terms energy: -137.752976 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -447.127927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.127927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.127927 (E_RNA) where: Base-Base interactions energy: -311.476 where: short stacking energy: -132.806 Base-Backbone interact. energy: -1.485 local terms energy: -134.167476 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -20.412 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: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -456.445399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.445399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.445399 (E_RNA) where: Base-Base interactions energy: -324.581 where: short stacking energy: -135.337 Base-Backbone interact. energy: -0.007 local terms energy: -131.857037 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -417.082582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.082582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.082582 (E_RNA) where: Base-Base interactions energy: -284.343 where: short stacking energy: -123.715 Base-Backbone interact. energy: -0.507 local terms energy: -132.232391 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -362.422474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.422474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.422474 (E_RNA) where: Base-Base interactions energy: -242.383 where: short stacking energy: -113.093 Base-Backbone interact. energy: -0.205 local terms energy: -119.834519 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -28.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -275.268066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.268066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.268066 (E_RNA) where: Base-Base interactions energy: -167.057 where: short stacking energy: -90.187 Base-Backbone interact. energy: -0.188 local terms energy: -108.022995 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -25.343 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: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -248.028159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.028159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.028159 (E_RNA) where: Base-Base interactions energy: -166.710 where: short stacking energy: -74.427 Base-Backbone interact. energy: 2.868 local terms energy: -84.185316 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -9.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -165.719345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.719345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.719345 (E_RNA) where: Base-Base interactions energy: -94.435 where: short stacking energy: -45.713 Base-Backbone interact. energy: -0.019 local terms energy: -71.265820 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: 3.173 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: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -471.760109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.760109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.760109 (E_RNA) where: Base-Base interactions energy: -332.766 where: short stacking energy: -132.873 Base-Backbone interact. energy: 0.068 local terms energy: -139.062007 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -23.853 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: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -470.761304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.761304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.761304 (E_RNA) where: Base-Base interactions energy: -336.242 where: short stacking energy: -139.576 Base-Backbone interact. energy: -1.071 local terms energy: -133.448387 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -466.667323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.667323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.667323 (E_RNA) where: Base-Base interactions energy: -328.681 where: short stacking energy: -137.340 Base-Backbone interact. energy: -0.437 local terms energy: -137.549246 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -446.322289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.322289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.322289 (E_RNA) where: Base-Base interactions energy: -311.512 where: short stacking energy: -133.208 Base-Backbone interact. energy: -0.028 local terms energy: -134.781911 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -450.757350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.757350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.757350 (E_RNA) where: Base-Base interactions energy: -322.331 where: short stacking energy: -134.888 Base-Backbone interact. energy: -0.279 local terms energy: -128.147874 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -405.412965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.412965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.412965 (E_RNA) where: Base-Base interactions energy: -285.639 where: short stacking energy: -120.548 Base-Backbone interact. energy: -0.505 local terms energy: -119.268949 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -33.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -357.071177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.071177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.071177 (E_RNA) where: Base-Base interactions energy: -249.134 where: short stacking energy: -102.902 Base-Backbone interact. energy: -0.301 local terms energy: -107.636421 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -13.171 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -28.455 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: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -289.401548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.401548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.401548 (E_RNA) where: Base-Base interactions energy: -200.169 where: short stacking energy: -86.633 Base-Backbone interact. energy: -0.195 local terms energy: -89.038012 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -15.953 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: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -263.492408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.492408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.492408 (E_RNA) where: Base-Base interactions energy: -173.753 where: short stacking energy: -87.334 Base-Backbone interact. energy: -0.213 local terms energy: -89.526473 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -12.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -243.553528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.553528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.553528 (E_RNA) where: Base-Base interactions energy: -160.122 where: short stacking energy: -75.095 Base-Backbone interact. energy: -0.199 local terms energy: -83.232566 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -9.858 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: 184 Temperature: 0.900000 Total energy: -480.884556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.884556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.884556 (E_RNA) where: Base-Base interactions energy: -332.819 where: short stacking energy: -143.540 Base-Backbone interact. energy: -0.113 local terms energy: -147.952284 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -465.521123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.521123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.521123 (E_RNA) where: Base-Base interactions energy: -325.569 where: short stacking energy: -127.107 Base-Backbone interact. energy: -2.801 local terms energy: -137.150601 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -454.755546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.755546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.755546 (E_RNA) where: Base-Base interactions energy: -322.353 where: short stacking energy: -137.542 Base-Backbone interact. energy: -0.097 local terms energy: -132.305812 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -18.542 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: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -450.264689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.264689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.264689 (E_RNA) where: Base-Base interactions energy: -311.800 where: short stacking energy: -130.827 Base-Backbone interact. energy: -0.059 local terms energy: -138.405702 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -18.887 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: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -446.261019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.261019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.261019 (E_RNA) where: Base-Base interactions energy: -318.480 where: short stacking energy: -127.153 Base-Backbone interact. energy: -2.601 local terms energy: -125.179507 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -37.535 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: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -392.425829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.425829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.425829 (E_RNA) where: Base-Base interactions energy: -273.460 where: short stacking energy: -107.149 Base-Backbone interact. energy: -1.031 local terms energy: -117.934793 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -29.383 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: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -363.422773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.422773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.422773 (E_RNA) where: Base-Base interactions energy: -253.036 where: short stacking energy: -117.202 Base-Backbone interact. energy: -0.737 local terms energy: -109.649559 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -28.218 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: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -289.883827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.883827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.883827 (E_RNA) where: Base-Base interactions energy: -188.816 where: short stacking energy: -87.533 Base-Backbone interact. energy: -0.850 local terms energy: -100.218452 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -17.258 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: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -261.311073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.311073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.311073 (E_RNA) where: Base-Base interactions energy: -151.975 where: short stacking energy: -72.734 Base-Backbone interact. energy: -0.315 local terms energy: -109.021591 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -219.327620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.327620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.327620 (E_RNA) where: Base-Base interactions energy: -130.636 where: short stacking energy: -66.471 Base-Backbone interact. energy: -0.259 local terms energy: -88.432466 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -8.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -480.025768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.025768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.025768 (E_RNA) where: Base-Base interactions energy: -335.941 where: short stacking energy: -144.062 Base-Backbone interact. energy: -0.168 local terms energy: -143.916105 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -488.936462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.936462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.936462 (E_RNA) where: Base-Base interactions energy: -340.163 where: short stacking energy: -134.324 Base-Backbone interact. energy: -0.039 local terms energy: -148.734527 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -453.914114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.914114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.914114 (E_RNA) where: Base-Base interactions energy: -320.822 where: short stacking energy: -132.973 Base-Backbone interact. energy: -0.340 local terms energy: -132.752071 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -39.368 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: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -448.743596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.743596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.743596 (E_RNA) where: Base-Base interactions energy: -321.374 where: short stacking energy: -132.865 Base-Backbone interact. energy: -0.022 local terms energy: -127.348194 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -21.156 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: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -436.256110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.256110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.256110 (E_RNA) where: Base-Base interactions energy: -307.383 where: short stacking energy: -135.152 Base-Backbone interact. energy: 0.202 local terms energy: -129.074904 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -377.505384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.505384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.505384 (E_RNA) where: Base-Base interactions energy: -254.951 where: short stacking energy: -105.446 Base-Backbone interact. energy: -0.262 local terms energy: -122.291449 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -29.050 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: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -361.109247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.109247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.109247 (E_RNA) where: Base-Base interactions energy: -250.149 where: short stacking energy: -112.994 Base-Backbone interact. energy: -0.663 local terms energy: -110.296939 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -25.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -285.022288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.022288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.022288 (E_RNA) where: Base-Base interactions energy: -176.353 where: short stacking energy: -100.987 Base-Backbone interact. energy: -0.050 local terms energy: -108.619925 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -26.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -281.776678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.776678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.776678 (E_RNA) where: Base-Base interactions energy: -188.064 where: short stacking energy: -71.842 Base-Backbone interact. energy: -0.698 local terms energy: -93.014839 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -7.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -220.931832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.931832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.931832 (E_RNA) where: Base-Base interactions energy: -119.698 where: short stacking energy: -57.709 Base-Backbone interact. energy: 0.446 local terms energy: -101.679567 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -11.270 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: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -484.829978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.829978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.829978 (E_RNA) where: Base-Base interactions energy: -332.769 where: short stacking energy: -138.603 Base-Backbone interact. energy: -0.516 local terms energy: -151.544740 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -41.586 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: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -474.688666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.688666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.688666 (E_RNA) where: Base-Base interactions energy: -334.267 where: short stacking energy: -139.751 Base-Backbone interact. energy: -0.053 local terms energy: -140.368496 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -40.845 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: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -448.394850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.394850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.394850 (E_RNA) where: Base-Base interactions energy: -316.528 where: short stacking energy: -134.078 Base-Backbone interact. energy: -0.605 local terms energy: -131.261771 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -451.782079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.782079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.782079 (E_RNA) where: Base-Base interactions energy: -314.315 where: short stacking energy: -127.255 Base-Backbone interact. energy: -0.024 local terms energy: -137.442794 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -444.013873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.013873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.013873 (E_RNA) where: Base-Base interactions energy: -315.456 where: short stacking energy: -132.165 Base-Backbone interact. energy: -0.139 local terms energy: -128.418119 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -372.410234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.410234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.410234 (E_RNA) where: Base-Base interactions energy: -249.136 where: short stacking energy: -130.390 Base-Backbone interact. energy: -0.001 local terms energy: -123.272851 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -338.486122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.486122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.486122 (E_RNA) where: Base-Base interactions energy: -226.223 where: short stacking energy: -101.025 Base-Backbone interact. energy: -0.095 local terms energy: -112.168385 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -26.405 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: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -275.405812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.405812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.405812 (E_RNA) where: Base-Base interactions energy: -164.535 where: short stacking energy: -80.227 Base-Backbone interact. energy: -0.121 local terms energy: -110.749267 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -17.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -270.459174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.459174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.459174 (E_RNA) where: Base-Base interactions energy: -182.147 where: short stacking energy: -72.813 Base-Backbone interact. energy: -0.284 local terms energy: -88.027795 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -15.229 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: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -249.157153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.157153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.157153 (E_RNA) where: Base-Base interactions energy: -151.203 where: short stacking energy: -72.073 Base-Backbone interact. energy: -0.265 local terms energy: -97.689552 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -14.965 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: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -478.775116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.775116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.775116 (E_RNA) where: Base-Base interactions energy: -338.224 where: short stacking energy: -144.920 Base-Backbone interact. energy: -0.249 local terms energy: -140.302619 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -40.521 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: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -470.783923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.783923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.783923 (E_RNA) where: Base-Base interactions energy: -329.360 where: short stacking energy: -136.646 Base-Backbone interact. energy: -0.092 local terms energy: -141.331885 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -453.227310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.227310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.227310 (E_RNA) where: Base-Base interactions energy: -323.825 where: short stacking energy: -128.446 Base-Backbone interact. energy: 0.869 local terms energy: -130.271135 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -440.927314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.927314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.927314 (E_RNA) where: Base-Base interactions energy: -321.361 where: short stacking energy: -136.432 Base-Backbone interact. energy: 0.406 local terms energy: -119.972823 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -17.506 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: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -448.514333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.514333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.514333 (E_RNA) where: Base-Base interactions energy: -317.455 where: short stacking energy: -127.462 Base-Backbone interact. energy: -0.423 local terms energy: -130.636323 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -15.508 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: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -380.986706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.986706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.986706 (E_RNA) where: Base-Base interactions energy: -264.425 where: short stacking energy: -115.396 Base-Backbone interact. energy: -0.079 local terms energy: -116.482067 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -32.749 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: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -370.699779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.699779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.699779 (E_RNA) where: Base-Base interactions energy: -253.686 where: short stacking energy: -113.038 Base-Backbone interact. energy: -0.983 local terms energy: -116.030792 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -27.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -281.791042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.791042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.791042 (E_RNA) where: Base-Base interactions energy: -178.579 where: short stacking energy: -73.697 Base-Backbone interact. energy: -0.360 local terms energy: -102.852643 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -15.304 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: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -245.097692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.097692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.097692 (E_RNA) where: Base-Base interactions energy: -149.697 where: short stacking energy: -74.635 Base-Backbone interact. energy: -0.838 local terms energy: -94.562735 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -16.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -220.389841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.389841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.389841 (E_RNA) where: Base-Base interactions energy: -135.568 where: short stacking energy: -78.206 Base-Backbone interact. energy: -0.237 local terms energy: -84.584771 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -15.596 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: 188 Temperature: 0.900000 Total energy: -481.692151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.692151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.692151 (E_RNA) where: Base-Base interactions energy: -339.665 where: short stacking energy: -141.460 Base-Backbone interact. energy: 0.419 local terms energy: -142.446147 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -469.790933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.790933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.790933 (E_RNA) where: Base-Base interactions energy: -329.991 where: short stacking energy: -138.581 Base-Backbone interact. energy: -0.875 local terms energy: -138.924853 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -36.454 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: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -447.928575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.928575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.928575 (E_RNA) where: Base-Base interactions energy: -327.385 where: short stacking energy: -132.559 Base-Backbone interact. energy: -0.385 local terms energy: -120.158565 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -462.142649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.142649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.142649 (E_RNA) where: Base-Base interactions energy: -333.151 where: short stacking energy: -141.598 Base-Backbone interact. energy: -0.389 local terms energy: -128.603454 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -448.098597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.098597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.098597 (E_RNA) where: Base-Base interactions energy: -318.076 where: short stacking energy: -130.119 Base-Backbone interact. energy: -0.120 local terms energy: -129.902320 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -384.185811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.185811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.185811 (E_RNA) where: Base-Base interactions energy: -252.635 where: short stacking energy: -119.679 Base-Backbone interact. energy: 0.777 local terms energy: -132.327442 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -375.082526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.082526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.082526 (E_RNA) where: Base-Base interactions energy: -260.567 where: short stacking energy: -117.286 Base-Backbone interact. energy: -0.306 local terms energy: -114.209013 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -27.844 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: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -338.357318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.357318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.357318 (E_RNA) where: Base-Base interactions energy: -234.489 where: short stacking energy: -106.644 Base-Backbone interact. energy: -0.167 local terms energy: -103.701601 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -24.658 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: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -231.534921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.534921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.534921 (E_RNA) where: Base-Base interactions energy: -139.484 where: short stacking energy: -76.914 Base-Backbone interact. energy: -0.197 local terms energy: -91.853634 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -14.466 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: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -211.750845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.750845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.750845 (E_RNA) where: Base-Base interactions energy: -126.569 where: short stacking energy: -58.281 Base-Backbone interact. energy: -0.099 local terms energy: -85.083754 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -3.870 tors. eta vs tors. theta energy: -12.065 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: 189 Temperature: 0.900000 Total energy: -471.701871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.701871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.701871 (E_RNA) where: Base-Base interactions energy: -327.589 where: short stacking energy: -138.764 Base-Backbone interact. energy: -0.050 local terms energy: -144.062857 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -474.024448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.024448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.024448 (E_RNA) where: Base-Base interactions energy: -331.439 where: short stacking energy: -135.722 Base-Backbone interact. energy: -0.380 local terms energy: -142.205244 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -458.901290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.901290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.901290 (E_RNA) where: Base-Base interactions energy: -322.547 where: short stacking energy: -143.380 Base-Backbone interact. energy: -0.622 local terms energy: -135.732446 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -39.976 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: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -458.136314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.136314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.136314 (E_RNA) where: Base-Base interactions energy: -324.962 where: short stacking energy: -129.616 Base-Backbone interact. energy: -0.526 local terms energy: -132.648608 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -20.920 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: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -442.514340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.514340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.514340 (E_RNA) where: Base-Base interactions energy: -307.555 where: short stacking energy: -123.572 Base-Backbone interact. energy: -0.040 local terms energy: -134.919256 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -397.419316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.419316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.419316 (E_RNA) where: Base-Base interactions energy: -269.195 where: short stacking energy: -120.255 Base-Backbone interact. energy: -0.105 local terms energy: -128.119180 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -30.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -363.103545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.103545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.103545 (E_RNA) where: Base-Base interactions energy: -235.925 where: short stacking energy: -115.055 Base-Backbone interact. energy: -0.358 local terms energy: -126.820204 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -29.735 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: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -389.355417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.355417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.355417 (E_RNA) where: Base-Base interactions energy: -272.654 where: short stacking energy: -94.956 Base-Backbone interact. energy: -1.523 local terms energy: -115.178324 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -22.334 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: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -212.751876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.751876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.751876 (E_RNA) where: Base-Base interactions energy: -120.460 where: short stacking energy: -62.521 Base-Backbone interact. energy: -0.035 local terms energy: -92.256739 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -5.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -197.391911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.391911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.391911 (E_RNA) where: Base-Base interactions energy: -115.150 where: short stacking energy: -54.388 Base-Backbone interact. energy: 0.213 local terms energy: -82.455148 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -11.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -477.391619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.391619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.391619 (E_RNA) where: Base-Base interactions energy: -335.355 where: short stacking energy: -139.218 Base-Backbone interact. energy: 1.604 local terms energy: -143.640409 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -475.884733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.884733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.884733 (E_RNA) where: Base-Base interactions energy: -332.723 where: short stacking energy: -135.735 Base-Backbone interact. energy: -0.888 local terms energy: -142.273163 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -455.938992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.938992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.938992 (E_RNA) where: Base-Base interactions energy: -320.482 where: short stacking energy: -129.045 Base-Backbone interact. energy: -1.397 local terms energy: -134.059423 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -35.545 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: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -451.538393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.538393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.538393 (E_RNA) where: Base-Base interactions energy: -310.636 where: short stacking energy: -133.064 Base-Backbone interact. energy: -0.178 local terms energy: -140.724694 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -451.031661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.031661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.031661 (E_RNA) where: Base-Base interactions energy: -318.521 where: short stacking energy: -121.243 Base-Backbone interact. energy: -0.003 local terms energy: -132.507660 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -399.197539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.197539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.197539 (E_RNA) where: Base-Base interactions energy: -289.583 where: short stacking energy: -123.342 Base-Backbone interact. energy: -0.303 local terms energy: -109.311015 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -28.077 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: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -390.801391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.801391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.801391 (E_RNA) where: Base-Base interactions energy: -264.653 where: short stacking energy: -117.777 Base-Backbone interact. energy: -0.049 local terms energy: -126.100037 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -19.794 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: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -351.916210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.916210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.916210 (E_RNA) where: Base-Base interactions energy: -242.810 where: short stacking energy: -104.571 Base-Backbone interact. energy: -0.079 local terms energy: -109.027424 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -27.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -228.895771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.895771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.895771 (E_RNA) where: Base-Base interactions energy: -131.853 where: short stacking energy: -65.798 Base-Backbone interact. energy: 0.798 local terms energy: -97.841142 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -9.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -235.193467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.193467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.193467 (E_RNA) where: Base-Base interactions energy: -142.157 where: short stacking energy: -64.457 Base-Backbone interact. energy: -1.064 local terms energy: -91.972291 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -14.514 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: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -487.683265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.683265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.683265 (E_RNA) where: Base-Base interactions energy: -346.737 where: short stacking energy: -135.853 Base-Backbone interact. energy: 1.946 local terms energy: -142.892127 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -468.296211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.296211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.296211 (E_RNA) where: Base-Base interactions energy: -327.278 where: short stacking energy: -137.663 Base-Backbone interact. energy: -0.786 local terms energy: -140.232310 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -456.826412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.826412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.826412 (E_RNA) where: Base-Base interactions energy: -328.289 where: short stacking energy: -131.744 Base-Backbone interact. energy: -1.097 local terms energy: -127.439537 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -31.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -446.167650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.167650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.167650 (E_RNA) where: Base-Base interactions energy: -322.248 where: short stacking energy: -137.192 Base-Backbone interact. energy: -0.299 local terms energy: -123.620296 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -439.573182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.573182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.573182 (E_RNA) where: Base-Base interactions energy: -307.705 where: short stacking energy: -127.100 Base-Backbone interact. energy: -0.369 local terms energy: -131.498978 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -37.338 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: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -394.297949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.297949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.297949 (E_RNA) where: Base-Base interactions energy: -263.258 where: short stacking energy: -108.297 Base-Backbone interact. energy: -0.220 local terms energy: -130.820406 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -18.773 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: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -366.381094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.381094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.381094 (E_RNA) where: Base-Base interactions energy: -241.990 where: short stacking energy: -101.897 Base-Backbone interact. energy: -0.015 local terms energy: -124.376620 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -340.823944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.823944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.823944 (E_RNA) where: Base-Base interactions energy: -233.891 where: short stacking energy: -104.364 Base-Backbone interact. energy: -0.281 local terms energy: -106.652318 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -236.418841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.418841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.418841 (E_RNA) where: Base-Base interactions energy: -138.260 where: short stacking energy: -64.010 Base-Backbone interact. energy: -0.856 local terms energy: -97.303272 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -12.596 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: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -231.982945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.982945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.982945 (E_RNA) where: Base-Base interactions energy: -140.812 where: short stacking energy: -72.353 Base-Backbone interact. energy: 0.340 local terms energy: -91.510878 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -12.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -478.688613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.688613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.688613 (E_RNA) where: Base-Base interactions energy: -327.525 where: short stacking energy: -142.234 Base-Backbone interact. energy: -0.046 local terms energy: -151.117543 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -39.424 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: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -475.355971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.355971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.355971 (E_RNA) where: Base-Base interactions energy: -331.271 where: short stacking energy: -126.934 Base-Backbone interact. energy: -0.005 local terms energy: -144.080444 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -18.255 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: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -450.989115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.989115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.989115 (E_RNA) where: Base-Base interactions energy: -329.944 where: short stacking energy: -130.233 Base-Backbone interact. energy: -0.151 local terms energy: -120.894304 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -451.940252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.940252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.940252 (E_RNA) where: Base-Base interactions energy: -326.679 where: short stacking energy: -133.147 Base-Backbone interact. energy: -0.012 local terms energy: -125.249688 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -438.580247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.580247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.580247 (E_RNA) where: Base-Base interactions energy: -312.057 where: short stacking energy: -126.459 Base-Backbone interact. energy: -0.227 local terms energy: -126.295761 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -395.702577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.702577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.702577 (E_RNA) where: Base-Base interactions energy: -270.248 where: short stacking energy: -117.622 Base-Backbone interact. energy: -0.636 local terms energy: -124.818853 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -386.951473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.951473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.951473 (E_RNA) where: Base-Base interactions energy: -276.581 where: short stacking energy: -116.246 Base-Backbone interact. energy: -0.437 local terms energy: -109.933478 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -29.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -358.768690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.768690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.768690 (E_RNA) where: Base-Base interactions energy: -242.004 where: short stacking energy: -120.079 Base-Backbone interact. energy: -0.835 local terms energy: -115.929751 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -223.779334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.779334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.779334 (E_RNA) where: Base-Base interactions energy: -150.053 where: short stacking energy: -77.192 Base-Backbone interact. energy: 1.867 local terms energy: -75.593128 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -5.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -202.958004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.958004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.958004 (E_RNA) where: Base-Base interactions energy: -117.460 where: short stacking energy: -57.479 Base-Backbone interact. energy: -0.886 local terms energy: -84.612228 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -11.941 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -11.090 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: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -474.350131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.350131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.350131 (E_RNA) where: Base-Base interactions energy: -328.674 where: short stacking energy: -141.785 Base-Backbone interact. energy: -0.012 local terms energy: -145.664370 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -468.931216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.931216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.931216 (E_RNA) where: Base-Base interactions energy: -330.497 where: short stacking energy: -134.025 Base-Backbone interact. energy: -0.044 local terms energy: -138.389791 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -460.451547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.451547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.451547 (E_RNA) where: Base-Base interactions energy: -329.177 where: short stacking energy: -138.531 Base-Backbone interact. energy: -0.122 local terms energy: -131.152973 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -445.690927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.690927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.690927 (E_RNA) where: Base-Base interactions energy: -304.764 where: short stacking energy: -130.004 Base-Backbone interact. energy: -0.455 local terms energy: -140.472016 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -450.031809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.031809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.031809 (E_RNA) where: Base-Base interactions energy: -314.854 where: short stacking energy: -130.627 Base-Backbone interact. energy: -0.916 local terms energy: -134.261516 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -397.116855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.116855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.116855 (E_RNA) where: Base-Base interactions energy: -287.318 where: short stacking energy: -114.627 Base-Backbone interact. energy: -0.133 local terms energy: -109.665736 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -30.905 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: 193 Temperature: 1.200000 Total energy: -398.316152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.316152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.316152 (E_RNA) where: Base-Base interactions energy: -274.228 where: short stacking energy: -131.086 Base-Backbone interact. energy: -1.275 local terms energy: -122.813419 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -39.964 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: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -329.009341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.009341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.009341 (E_RNA) where: Base-Base interactions energy: -219.021 where: short stacking energy: -95.246 Base-Backbone interact. energy: -0.125 local terms energy: -109.863992 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -23.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -257.767182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.767182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.767182 (E_RNA) where: Base-Base interactions energy: -171.560 where: short stacking energy: -79.055 Base-Backbone interact. energy: -0.253 local terms energy: -85.953677 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -16.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -194.357162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.357162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.357162 (E_RNA) where: Base-Base interactions energy: -104.880 where: short stacking energy: -62.027 Base-Backbone interact. energy: -0.212 local terms energy: -89.265232 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -10.155 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: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -483.065615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.065615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.065615 (E_RNA) where: Base-Base interactions energy: -338.241 where: short stacking energy: -141.302 Base-Backbone interact. energy: -0.088 local terms energy: -144.736927 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -458.274725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.274725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.274725 (E_RNA) where: Base-Base interactions energy: -324.034 where: short stacking energy: -135.550 Base-Backbone interact. energy: -1.070 local terms energy: -133.170279 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -453.530407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.530407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.530407 (E_RNA) where: Base-Base interactions energy: -320.821 where: short stacking energy: -119.080 Base-Backbone interact. energy: -0.644 local terms energy: -132.065162 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -32.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -452.141496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.141496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.141496 (E_RNA) where: Base-Base interactions energy: -316.428 where: short stacking energy: -125.578 Base-Backbone interact. energy: -0.031 local terms energy: -135.682844 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -441.027857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.027857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.027857 (E_RNA) where: Base-Base interactions energy: -296.413 where: short stacking energy: -125.337 Base-Backbone interact. energy: -0.326 local terms energy: -144.288920 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -40.766 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: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -394.019443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.019443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.019443 (E_RNA) where: Base-Base interactions energy: -286.968 where: short stacking energy: -114.117 Base-Backbone interact. energy: -0.525 local terms energy: -106.526765 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -26.753 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: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -356.886741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.886741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.886741 (E_RNA) where: Base-Base interactions energy: -247.761 where: short stacking energy: -110.656 Base-Backbone interact. energy: -0.344 local terms energy: -108.782006 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -312.597264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.597264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.597264 (E_RNA) where: Base-Base interactions energy: -207.830 where: short stacking energy: -91.755 Base-Backbone interact. energy: -0.833 local terms energy: -103.934037 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -27.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -299.107799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.107799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.107799 (E_RNA) where: Base-Base interactions energy: -192.808 where: short stacking energy: -82.617 Base-Backbone interact. energy: -0.111 local terms energy: -106.188198 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -18.786 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: 194 Temperature: 1.350000 Total energy: -197.434769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.434769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.434769 (E_RNA) where: Base-Base interactions energy: -106.392 where: short stacking energy: -59.800 Base-Backbone interact. energy: -1.943 local terms energy: -89.100422 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -6.725 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: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -473.503654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.503654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.503654 (E_RNA) where: Base-Base interactions energy: -328.495 where: short stacking energy: -141.045 Base-Backbone interact. energy: -0.287 local terms energy: -144.722047 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -466.307879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.307879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.307879 (E_RNA) where: Base-Base interactions energy: -336.590 where: short stacking energy: -133.944 Base-Backbone interact. energy: -0.617 local terms energy: -129.101259 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -462.153010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.153010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.153010 (E_RNA) where: Base-Base interactions energy: -331.484 where: short stacking energy: -135.707 Base-Backbone interact. energy: -0.347 local terms energy: -130.321875 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -452.894583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.894583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.894583 (E_RNA) where: Base-Base interactions energy: -311.971 where: short stacking energy: -125.854 Base-Backbone interact. energy: -0.081 local terms energy: -140.843186 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -438.871512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.871512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.871512 (E_RNA) where: Base-Base interactions energy: -324.258 where: short stacking energy: -133.835 Base-Backbone interact. energy: 1.179 local terms energy: -115.792423 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -30.386 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: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -394.377222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.377222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.377222 (E_RNA) where: Base-Base interactions energy: -271.597 where: short stacking energy: -104.922 Base-Backbone interact. energy: -0.457 local terms energy: -122.323016 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -31.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -370.001259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.001259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.001259 (E_RNA) where: Base-Base interactions energy: -244.730 where: short stacking energy: -110.613 Base-Backbone interact. energy: -0.380 local terms energy: -124.890677 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -18.936 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: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -290.415293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.415293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.415293 (E_RNA) where: Base-Base interactions energy: -207.772 where: short stacking energy: -90.676 Base-Backbone interact. energy: -0.185 local terms energy: -82.458569 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -20.576 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: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -315.121279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.121279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.121279 (E_RNA) where: Base-Base interactions energy: -211.963 where: short stacking energy: -86.340 Base-Backbone interact. energy: 1.138 local terms energy: -104.296621 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -21.801 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: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -201.608152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.608152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.608152 (E_RNA) where: Base-Base interactions energy: -125.816 where: short stacking energy: -71.554 Base-Backbone interact. energy: 0.699 local terms energy: -76.491284 where: bonds (distance) C4'-P energy: -9.812 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -3.685 tors. eta vs tors. theta energy: -16.515 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: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -467.120524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.120524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.120524 (E_RNA) where: Base-Base interactions energy: -328.304 where: short stacking energy: -134.232 Base-Backbone interact. energy: -0.705 local terms energy: -138.111558 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -478.023229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.023229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.023229 (E_RNA) where: Base-Base interactions energy: -335.529 where: short stacking energy: -150.559 Base-Backbone interact. energy: -0.059 local terms energy: -142.434890 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -464.061332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.061332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.061332 (E_RNA) where: Base-Base interactions energy: -332.550 where: short stacking energy: -138.882 Base-Backbone interact. energy: -0.036 local terms energy: -131.475041 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -460.877247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.877247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.877247 (E_RNA) where: Base-Base interactions energy: -316.778 where: short stacking energy: -129.544 Base-Backbone interact. energy: -0.038 local terms energy: -144.061391 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -451.456319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.456319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.456319 (E_RNA) where: Base-Base interactions energy: -308.979 where: short stacking energy: -132.198 Base-Backbone interact. energy: -0.019 local terms energy: -142.458205 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -392.564899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.564899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.564899 (E_RNA) where: Base-Base interactions energy: -273.369 where: short stacking energy: -104.776 Base-Backbone interact. energy: -1.885 local terms energy: -117.310470 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -367.080881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.080881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.080881 (E_RNA) where: Base-Base interactions energy: -257.099 where: short stacking energy: -109.793 Base-Backbone interact. energy: -0.314 local terms energy: -109.668140 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -25.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -252.177780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.177780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.177780 (E_RNA) where: Base-Base interactions energy: -150.548 where: short stacking energy: -67.547 Base-Backbone interact. energy: -1.189 local terms energy: -100.440518 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -6.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -324.432713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.432713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.432713 (E_RNA) where: Base-Base interactions energy: -223.554 where: short stacking energy: -97.324 Base-Backbone interact. energy: -0.289 local terms energy: -100.590179 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -21.536 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: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -200.590800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.590800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.590800 (E_RNA) where: Base-Base interactions energy: -107.536 where: short stacking energy: -55.469 Base-Backbone interact. energy: -0.372 local terms energy: -92.683295 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -10.055 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: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -473.205497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.205497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.205497 (E_RNA) where: Base-Base interactions energy: -331.137 where: short stacking energy: -135.173 Base-Backbone interact. energy: -0.768 local terms energy: -141.300780 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -475.434174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.434174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.434174 (E_RNA) where: Base-Base interactions energy: -332.565 where: short stacking energy: -139.557 Base-Backbone interact. energy: -0.271 local terms energy: -142.597675 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -464.287433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.287433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.287433 (E_RNA) where: Base-Base interactions energy: -330.463 where: short stacking energy: -135.406 Base-Backbone interact. energy: -0.020 local terms energy: -133.803695 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -17.540 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: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -459.112483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.112483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.112483 (E_RNA) where: Base-Base interactions energy: -328.205 where: short stacking energy: -134.785 Base-Backbone interact. energy: -0.235 local terms energy: -130.673051 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -452.060551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.060551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.060551 (E_RNA) where: Base-Base interactions energy: -312.027 where: short stacking energy: -133.667 Base-Backbone interact. energy: -0.136 local terms energy: -139.897650 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -34.584 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: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -370.757295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.757295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.757295 (E_RNA) where: Base-Base interactions energy: -249.778 where: short stacking energy: -109.802 Base-Backbone interact. energy: -0.761 local terms energy: -120.218729 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -351.285090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.285090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.285090 (E_RNA) where: Base-Base interactions energy: -250.446 where: short stacking energy: -102.192 Base-Backbone interact. energy: 0.370 local terms energy: -101.208842 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -21.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -316.926840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.926840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.926840 (E_RNA) where: Base-Base interactions energy: -217.350 where: short stacking energy: -94.687 Base-Backbone interact. energy: -1.132 local terms energy: -98.444381 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -18.987 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: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -258.816351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.816351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.816351 (E_RNA) where: Base-Base interactions energy: -151.061 where: short stacking energy: -76.922 Base-Backbone interact. energy: -0.190 local terms energy: -107.565578 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -22.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -216.816072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.816072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.816072 (E_RNA) where: Base-Base interactions energy: -134.258 where: short stacking energy: -68.280 Base-Backbone interact. energy: 0.954 local terms energy: -83.511817 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -15.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -476.085703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.085703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.085703 (E_RNA) where: Base-Base interactions energy: -332.841 where: short stacking energy: -136.881 Base-Backbone interact. energy: -0.956 local terms energy: -142.288708 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -37.724 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: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -467.751699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.751699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.751699 (E_RNA) where: Base-Base interactions energy: -333.570 where: short stacking energy: -140.345 Base-Backbone interact. energy: -0.638 local terms energy: -133.543699 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -470.704467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.704467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.704467 (E_RNA) where: Base-Base interactions energy: -325.949 where: short stacking energy: -142.474 Base-Backbone interact. energy: -0.252 local terms energy: -144.503716 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -450.255197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.255197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.255197 (E_RNA) where: Base-Base interactions energy: -317.720 where: short stacking energy: -133.062 Base-Backbone interact. energy: -0.131 local terms energy: -132.404531 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -20.347 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: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -426.364144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.364144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.364144 (E_RNA) where: Base-Base interactions energy: -304.533 where: short stacking energy: -123.979 Base-Backbone interact. energy: -0.867 local terms energy: -120.964794 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -390.960062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.960062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.960062 (E_RNA) where: Base-Base interactions energy: -263.415 where: short stacking energy: -112.380 Base-Backbone interact. energy: -0.089 local terms energy: -127.456169 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -360.813524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.813524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.813524 (E_RNA) where: Base-Base interactions energy: -250.102 where: short stacking energy: -107.615 Base-Backbone interact. energy: -0.081 local terms energy: -110.630323 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -25.713 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: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -306.668702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.668702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.668702 (E_RNA) where: Base-Base interactions energy: -199.733 where: short stacking energy: -83.467 Base-Backbone interact. energy: -0.997 local terms energy: -105.938741 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -20.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -266.070454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.070454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.070454 (E_RNA) where: Base-Base interactions energy: -158.871 where: short stacking energy: -83.438 Base-Backbone interact. energy: -0.059 local terms energy: -107.140245 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -12.350 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: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -236.555938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.555938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.555938 (E_RNA) where: Base-Base interactions energy: -150.681 where: short stacking energy: -75.804 Base-Backbone interact. energy: -0.142 local terms energy: -85.733302 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -8.303 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: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -478.350914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.350914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.350914 (E_RNA) where: Base-Base interactions energy: -336.728 where: short stacking energy: -135.289 Base-Backbone interact. energy: -0.049 local terms energy: -141.574198 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -21.063 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: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -469.720948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.720948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.720948 (E_RNA) where: Base-Base interactions energy: -338.456 where: short stacking energy: -135.456 Base-Backbone interact. energy: -0.019 local terms energy: -131.245987 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -36.113 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: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -452.218015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.218015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.218015 (E_RNA) where: Base-Base interactions energy: -317.825 where: short stacking energy: -129.757 Base-Backbone interact. energy: -1.339 local terms energy: -133.053942 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -447.994026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.994026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.994026 (E_RNA) where: Base-Base interactions energy: -318.462 where: short stacking energy: -124.094 Base-Backbone interact. energy: -0.830 local terms energy: -128.701871 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -445.698965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.698965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.698965 (E_RNA) where: Base-Base interactions energy: -316.488 where: short stacking energy: -127.415 Base-Backbone interact. energy: 0.947 local terms energy: -130.157920 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -33.853 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: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -391.857081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.857081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.857081 (E_RNA) where: Base-Base interactions energy: -266.218 where: short stacking energy: -127.965 Base-Backbone interact. energy: -0.057 local terms energy: -125.581552 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -32.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -368.507459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.507459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.507459 (E_RNA) where: Base-Base interactions energy: -243.215 where: short stacking energy: -101.496 Base-Backbone interact. energy: -0.492 local terms energy: -124.800650 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -28.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -319.711615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.711615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.711615 (E_RNA) where: Base-Base interactions energy: -216.564 where: short stacking energy: -91.378 Base-Backbone interact. energy: -1.196 local terms energy: -101.951195 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -20.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -263.409605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.409605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.409605 (E_RNA) where: Base-Base interactions energy: -159.990 where: short stacking energy: -75.430 Base-Backbone interact. energy: -0.066 local terms energy: -103.353745 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -17.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -239.953901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.953901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.953901 (E_RNA) where: Base-Base interactions energy: -155.843 where: short stacking energy: -68.605 Base-Backbone interact. energy: -0.836 local terms energy: -83.274931 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -14.547 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: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -478.794982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.794982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.794982 (E_RNA) where: Base-Base interactions energy: -326.326 where: short stacking energy: -141.336 Base-Backbone interact. energy: -0.317 local terms energy: -152.151917 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -471.662759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.662759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.662759 (E_RNA) where: Base-Base interactions energy: -342.158 where: short stacking energy: -135.240 Base-Backbone interact. energy: -0.414 local terms energy: -129.090679 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -40.731 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: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -470.435005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.435005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.435005 (E_RNA) where: Base-Base interactions energy: -330.279 where: short stacking energy: -140.732 Base-Backbone interact. energy: -0.553 local terms energy: -139.602902 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -432.133459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.133459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.133459 (E_RNA) where: Base-Base interactions energy: -306.875 where: short stacking energy: -126.215 Base-Backbone interact. energy: -0.001 local terms energy: -125.257276 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -20.541 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: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -435.455980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.455980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.455980 (E_RNA) where: Base-Base interactions energy: -310.353 where: short stacking energy: -131.346 Base-Backbone interact. energy: -0.056 local terms energy: -125.047056 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -388.204885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.204885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.204885 (E_RNA) where: Base-Base interactions energy: -263.781 where: short stacking energy: -121.007 Base-Backbone interact. energy: -0.023 local terms energy: -124.401191 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -32.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -387.024149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.024149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.024149 (E_RNA) where: Base-Base interactions energy: -267.261 where: short stacking energy: -110.071 Base-Backbone interact. energy: -0.104 local terms energy: -119.659164 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -30.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -324.559207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.559207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.559207 (E_RNA) where: Base-Base interactions energy: -218.432 where: short stacking energy: -88.724 Base-Backbone interact. energy: -0.454 local terms energy: -105.673072 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -20.616 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: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -267.016509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.016509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.016509 (E_RNA) where: Base-Base interactions energy: -166.184 where: short stacking energy: -81.853 Base-Backbone interact. energy: -1.194 local terms energy: -99.638355 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -24.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -245.504195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.504195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.504195 (E_RNA) where: Base-Base interactions energy: -142.834 where: short stacking energy: -66.691 Base-Backbone interact. energy: -0.984 local terms energy: -101.686857 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -20.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -477.793739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.793739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.793739 (E_RNA) where: Base-Base interactions energy: -334.972 where: short stacking energy: -139.974 Base-Backbone interact. energy: -0.315 local terms energy: -142.507662 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -466.384456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.384456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.384456 (E_RNA) where: Base-Base interactions energy: -330.612 where: short stacking energy: -133.474 Base-Backbone interact. energy: -0.109 local terms energy: -135.662653 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -460.744418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.744418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.744418 (E_RNA) where: Base-Base interactions energy: -316.056 where: short stacking energy: -118.837 Base-Backbone interact. energy: -0.129 local terms energy: -144.559701 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -426.820522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.820522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.820522 (E_RNA) where: Base-Base interactions energy: -296.610 where: short stacking energy: -117.882 Base-Backbone interact. energy: -0.229 local terms energy: -129.981522 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -31.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -429.523454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.523454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.523454 (E_RNA) where: Base-Base interactions energy: -285.876 where: short stacking energy: -123.998 Base-Backbone interact. energy: -0.861 local terms energy: -142.786055 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -33.733 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: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -420.471844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.471844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.471844 (E_RNA) where: Base-Base interactions energy: -296.346 where: short stacking energy: -113.003 Base-Backbone interact. energy: -0.073 local terms energy: -124.052933 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -20.059 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: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -338.884240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.884240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.884240 (E_RNA) where: Base-Base interactions energy: -222.363 where: short stacking energy: -98.313 Base-Backbone interact. energy: 1.348 local terms energy: -117.868810 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -14.699 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: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -332.425705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.425705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.425705 (E_RNA) where: Base-Base interactions energy: -224.304 where: short stacking energy: -97.936 Base-Backbone interact. energy: -1.039 local terms energy: -107.082838 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -19.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -260.510699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.510699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.510699 (E_RNA) where: Base-Base interactions energy: -167.510 where: short stacking energy: -80.286 Base-Backbone interact. energy: -0.025 local terms energy: -92.976270 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -16.482 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: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -243.516460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.516460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.516460 (E_RNA) where: Base-Base interactions energy: -149.767 where: short stacking energy: -77.978 Base-Backbone interact. energy: -0.183 local terms energy: -93.566967 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -16.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -473.242231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.242231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.242231 (E_RNA) where: Base-Base interactions energy: -329.086 where: short stacking energy: -135.258 Base-Backbone interact. energy: -0.003 local terms energy: -144.153278 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -471.241819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.241819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.241819 (E_RNA) where: Base-Base interactions energy: -333.566 where: short stacking energy: -143.364 Base-Backbone interact. energy: -0.688 local terms energy: -136.987019 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -463.130250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.130250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.130250 (E_RNA) where: Base-Base interactions energy: -322.120 where: short stacking energy: -131.252 Base-Backbone interact. energy: -0.236 local terms energy: -140.774355 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -33.923 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: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -456.611965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.611965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.611965 (E_RNA) where: Base-Base interactions energy: -317.712 where: short stacking energy: -139.114 Base-Backbone interact. energy: -0.336 local terms energy: -138.563929 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -422.709506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.709506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.709506 (E_RNA) where: Base-Base interactions energy: -303.503 where: short stacking energy: -127.074 Base-Backbone interact. energy: -0.242 local terms energy: -118.964715 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -13.217 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -32.610 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: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -420.717007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.717007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.717007 (E_RNA) where: Base-Base interactions energy: -304.308 where: short stacking energy: -117.533 Base-Backbone interact. energy: -1.271 local terms energy: -115.137812 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -32.041 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: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -331.117828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.117828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.117828 (E_RNA) where: Base-Base interactions energy: -221.159 where: short stacking energy: -89.357 Base-Backbone interact. energy: -0.730 local terms energy: -109.229090 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -25.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -340.276702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.276702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.276702 (E_RNA) where: Base-Base interactions energy: -221.457 where: short stacking energy: -105.200 Base-Backbone interact. energy: -0.485 local terms energy: -118.334762 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -28.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -238.541791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.541791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.541791 (E_RNA) where: Base-Base interactions energy: -144.195 where: short stacking energy: -64.318 Base-Backbone interact. energy: -0.279 local terms energy: -94.067454 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -2.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -247.756108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.756108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.756108 (E_RNA) where: Base-Base interactions energy: -160.170 where: short stacking energy: -75.982 Base-Backbone interact. energy: -0.407 local terms energy: -87.178537 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -6.779 tors. eta vs tors. theta energy: -10.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -468.128651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.128651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.128651 (E_RNA) where: Base-Base interactions energy: -333.525 where: short stacking energy: -135.268 Base-Backbone interact. energy: -1.343 local terms energy: -133.260945 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -461.711865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.711865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.711865 (E_RNA) where: Base-Base interactions energy: -321.502 where: short stacking energy: -138.512 Base-Backbone interact. energy: 1.110 local terms energy: -141.319662 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -39.049 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: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -461.299293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.299293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.299293 (E_RNA) where: Base-Base interactions energy: -325.152 where: short stacking energy: -136.358 Base-Backbone interact. energy: -0.327 local terms energy: -135.820463 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -442.944552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.944552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.944552 (E_RNA) where: Base-Base interactions energy: -315.568 where: short stacking energy: -130.108 Base-Backbone interact. energy: 0.854 local terms energy: -128.230034 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -36.458 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: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -431.339909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.339909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.339909 (E_RNA) where: Base-Base interactions energy: -312.996 where: short stacking energy: -128.236 Base-Backbone interact. energy: -0.647 local terms energy: -117.697433 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -439.752570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.752570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.752570 (E_RNA) where: Base-Base interactions energy: -311.223 where: short stacking energy: -132.948 Base-Backbone interact. energy: -0.011 local terms energy: -128.518896 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -322.951115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.951115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.951115 (E_RNA) where: Base-Base interactions energy: -219.435 where: short stacking energy: -100.674 Base-Backbone interact. energy: -0.001 local terms energy: -103.514261 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -333.611358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.611358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.611358 (E_RNA) where: Base-Base interactions energy: -209.074 where: short stacking energy: -104.851 Base-Backbone interact. energy: -0.939 local terms energy: -123.598588 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -33.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -250.157860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.157860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.157860 (E_RNA) where: Base-Base interactions energy: -154.822 where: short stacking energy: -78.342 Base-Backbone interact. energy: 0.125 local terms energy: -95.460172 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -18.122 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: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -232.259397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.259397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.259397 (E_RNA) where: Base-Base interactions energy: -144.637 where: short stacking energy: -72.354 Base-Backbone interact. energy: 1.705 local terms energy: -89.327266 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -8.572 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: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -475.900311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.900311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.900311 (E_RNA) where: Base-Base interactions energy: -344.576 where: short stacking energy: -143.873 Base-Backbone interact. energy: -0.021 local terms energy: -131.303457 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -467.394990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.394990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.394990 (E_RNA) where: Base-Base interactions energy: -333.892 where: short stacking energy: -140.588 Base-Backbone interact. energy: -0.341 local terms energy: -133.161460 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -35.910 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: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -435.965802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.965802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.965802 (E_RNA) where: Base-Base interactions energy: -292.942 where: short stacking energy: -117.717 Base-Backbone interact. energy: -1.466 local terms energy: -141.557799 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -22.558 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: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -458.805357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.805357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.805357 (E_RNA) where: Base-Base interactions energy: -325.264 where: short stacking energy: -126.147 Base-Backbone interact. energy: -0.494 local terms energy: -133.047185 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -427.285830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.285830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.285830 (E_RNA) where: Base-Base interactions energy: -299.352 where: short stacking energy: -123.214 Base-Backbone interact. energy: -0.286 local terms energy: -127.647641 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -34.214 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: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -414.272829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.272829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.272829 (E_RNA) where: Base-Base interactions energy: -300.391 where: short stacking energy: -112.785 Base-Backbone interact. energy: -0.179 local terms energy: -113.702554 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -13.730 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: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -332.565233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.565233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.565233 (E_RNA) where: Base-Base interactions energy: -226.694 where: short stacking energy: -108.276 Base-Backbone interact. energy: -0.249 local terms energy: -105.622677 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -9.260 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -31.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -325.838398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.838398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.838398 (E_RNA) where: Base-Base interactions energy: -218.608 where: short stacking energy: -106.976 Base-Backbone interact. energy: -2.208 local terms energy: -105.022832 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -268.113483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.113483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.113483 (E_RNA) where: Base-Base interactions energy: -174.239 where: short stacking energy: -78.258 Base-Backbone interact. energy: -0.273 local terms energy: -93.602023 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -12.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -241.683563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.683563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.683563 (E_RNA) where: Base-Base interactions energy: -150.691 where: short stacking energy: -75.073 Base-Backbone interact. energy: -0.164 local terms energy: -90.829470 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -10.738 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: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -476.287109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.287109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.287109 (E_RNA) where: Base-Base interactions energy: -334.191 where: short stacking energy: -131.088 Base-Backbone interact. energy: -0.093 local terms energy: -142.002678 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -473.731513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.731513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.731513 (E_RNA) where: Base-Base interactions energy: -330.309 where: short stacking energy: -136.458 Base-Backbone interact. energy: -0.153 local terms energy: -143.269191 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -19.248 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: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -459.467894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.467894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.467894 (E_RNA) where: Base-Base interactions energy: -326.320 where: short stacking energy: -132.259 Base-Backbone interact. energy: -1.614 local terms energy: -131.534108 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -448.088178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.088178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.088178 (E_RNA) where: Base-Base interactions energy: -312.433 where: short stacking energy: -127.212 Base-Backbone interact. energy: -0.194 local terms energy: -135.461195 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -16.449 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: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -445.690914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.690914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.690914 (E_RNA) where: Base-Base interactions energy: -326.320 where: short stacking energy: -127.275 Base-Backbone interact. energy: -1.028 local terms energy: -118.343209 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -28.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -429.037746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.037746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.037746 (E_RNA) where: Base-Base interactions energy: -307.203 where: short stacking energy: -123.882 Base-Backbone interact. energy: -0.596 local terms energy: -121.238765 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -29.389 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: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -335.193943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.193943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.193943 (E_RNA) where: Base-Base interactions energy: -211.835 where: short stacking energy: -101.705 Base-Backbone interact. energy: -0.012 local terms energy: -123.347410 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -257.612550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.612550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.612550 (E_RNA) where: Base-Base interactions energy: -153.667 where: short stacking energy: -77.400 Base-Backbone interact. energy: 0.250 local terms energy: -104.194977 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -18.505 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: 205 Temperature: 1.300000 Total energy: -314.445829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.445829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.445829 (E_RNA) where: Base-Base interactions energy: -213.459 where: short stacking energy: -94.359 Base-Backbone interact. energy: -1.318 local terms energy: -99.668392 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -11.618 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -22.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -236.515112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.515112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.515112 (E_RNA) where: Base-Base interactions energy: -150.448 where: short stacking energy: -71.990 Base-Backbone interact. energy: -0.034 local terms energy: -86.033061 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -13.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -487.798098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.798098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.798098 (E_RNA) where: Base-Base interactions energy: -349.968 where: short stacking energy: -141.628 Base-Backbone interact. energy: -0.784 local terms energy: -137.046600 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -473.460536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.460536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.460536 (E_RNA) where: Base-Base interactions energy: -329.181 where: short stacking energy: -139.987 Base-Backbone interact. energy: -0.295 local terms energy: -143.984397 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -459.229302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.229302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.229302 (E_RNA) where: Base-Base interactions energy: -319.208 where: short stacking energy: -132.251 Base-Backbone interact. energy: -1.265 local terms energy: -138.756732 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -448.163785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.163785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.163785 (E_RNA) where: Base-Base interactions energy: -320.783 where: short stacking energy: -128.398 Base-Backbone interact. energy: -0.636 local terms energy: -126.744940 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -449.238639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.238639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.238639 (E_RNA) where: Base-Base interactions energy: -324.450 where: short stacking energy: -133.338 Base-Backbone interact. energy: -0.637 local terms energy: -124.151979 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -29.694 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: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -430.872462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.872462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.872462 (E_RNA) where: Base-Base interactions energy: -315.860 where: short stacking energy: -126.659 Base-Backbone interact. energy: -0.239 local terms energy: -114.773586 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -28.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -321.229924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.229924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.229924 (E_RNA) where: Base-Base interactions energy: -215.819 where: short stacking energy: -101.528 Base-Backbone interact. energy: -0.542 local terms energy: -104.869344 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -23.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -261.635857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.635857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.635857 (E_RNA) where: Base-Base interactions energy: -156.987 where: short stacking energy: -70.464 Base-Backbone interact. energy: -1.335 local terms energy: -103.314022 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -24.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -310.652450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.652450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.652450 (E_RNA) where: Base-Base interactions energy: -202.566 where: short stacking energy: -97.077 Base-Backbone interact. energy: 1.480 local terms energy: -109.566216 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -20.488 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: 206 Temperature: 1.350000 Total energy: -237.640231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.640231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.640231 (E_RNA) where: Base-Base interactions energy: -147.029 where: short stacking energy: -71.099 Base-Backbone interact. energy: 1.958 local terms energy: -92.568873 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -10.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -478.240538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.240538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.240538 (E_RNA) where: Base-Base interactions energy: -344.842 where: short stacking energy: -139.063 Base-Backbone interact. energy: -0.852 local terms energy: -132.546660 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -455.313433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.313433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.313433 (E_RNA) where: Base-Base interactions energy: -329.926 where: short stacking energy: -128.137 Base-Backbone interact. energy: -0.014 local terms energy: -125.373534 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -36.494 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: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -463.491345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.491345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.491345 (E_RNA) where: Base-Base interactions energy: -328.501 where: short stacking energy: -131.690 Base-Backbone interact. energy: 0.700 local terms energy: -135.689945 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -40.681 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: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -450.161250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.161250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.161250 (E_RNA) where: Base-Base interactions energy: -320.274 where: short stacking energy: -135.378 Base-Backbone interact. energy: -0.033 local terms energy: -129.854000 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -14.750 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: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -440.293993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.293993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.293993 (E_RNA) where: Base-Base interactions energy: -310.647 where: short stacking energy: -130.469 Base-Backbone interact. energy: 0.697 local terms energy: -130.343227 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -34.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -424.237744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.237744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.237744 (E_RNA) where: Base-Base interactions energy: -297.250 where: short stacking energy: -118.345 Base-Backbone interact. energy: 1.143 local terms energy: -128.130482 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -31.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -336.831485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.831485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.831485 (E_RNA) where: Base-Base interactions energy: -230.266 where: short stacking energy: -98.614 Base-Backbone interact. energy: -0.255 local terms energy: -106.310271 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -22.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -245.554648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.554648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.554648 (E_RNA) where: Base-Base interactions energy: -154.828 where: short stacking energy: -69.297 Base-Backbone interact. energy: 1.459 local terms energy: -92.185677 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -11.785 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: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -296.108228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.108228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.108228 (E_RNA) where: Base-Base interactions energy: -199.383 where: short stacking energy: -96.045 Base-Backbone interact. energy: -0.248 local terms energy: -96.476912 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -22.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -251.398737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.398737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.398737 (E_RNA) where: Base-Base interactions energy: -157.104 where: short stacking energy: -70.618 Base-Backbone interact. energy: -0.346 local terms energy: -93.949590 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -13.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -474.895808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.895808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.895808 (E_RNA) where: Base-Base interactions energy: -340.016 where: short stacking energy: -135.110 Base-Backbone interact. energy: -0.145 local terms energy: -134.734715 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -472.253505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.253505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.253505 (E_RNA) where: Base-Base interactions energy: -341.011 where: short stacking energy: -138.442 Base-Backbone interact. energy: -0.462 local terms energy: -130.780617 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -460.357873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.357873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.357873 (E_RNA) where: Base-Base interactions energy: -324.664 where: short stacking energy: -134.260 Base-Backbone interact. energy: -0.200 local terms energy: -135.493285 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -450.067218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.067218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.067218 (E_RNA) where: Base-Base interactions energy: -312.339 where: short stacking energy: -122.792 Base-Backbone interact. energy: -0.691 local terms energy: -137.037145 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -18.694 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: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -437.778434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.778434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.778434 (E_RNA) where: Base-Base interactions energy: -313.200 where: short stacking energy: -128.352 Base-Backbone interact. energy: -0.319 local terms energy: -124.260244 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -432.514740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.514740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.514740 (E_RNA) where: Base-Base interactions energy: -307.498 where: short stacking energy: -127.060 Base-Backbone interact. energy: -0.128 local terms energy: -124.888740 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -33.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -252.191257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.191257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.191257 (E_RNA) where: Base-Base interactions energy: -155.206 where: short stacking energy: -84.905 Base-Backbone interact. energy: -0.046 local terms energy: -96.939831 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -12.525 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: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -310.553216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.553216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.553216 (E_RNA) where: Base-Base interactions energy: -204.527 where: short stacking energy: -89.287 Base-Backbone interact. energy: -1.704 local terms energy: -104.322638 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -13.668 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: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -315.587292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.587292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.587292 (E_RNA) where: Base-Base interactions energy: -214.551 where: short stacking energy: -98.732 Base-Backbone interact. energy: -0.443 local terms energy: -100.593639 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -20.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -223.578904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.578904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.578904 (E_RNA) where: Base-Base interactions energy: -137.971 where: short stacking energy: -66.140 Base-Backbone interact. energy: -0.658 local terms energy: -84.949851 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -8.982 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: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -477.432082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.432082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.432082 (E_RNA) where: Base-Base interactions energy: -331.519 where: short stacking energy: -141.513 Base-Backbone interact. energy: -0.294 local terms energy: -145.618872 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -480.535408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.535408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.535408 (E_RNA) where: Base-Base interactions energy: -337.931 where: short stacking energy: -127.751 Base-Backbone interact. energy: -0.077 local terms energy: -142.527293 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -38.468 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: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -457.196935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.196935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.196935 (E_RNA) where: Base-Base interactions energy: -331.008 where: short stacking energy: -130.566 Base-Backbone interact. energy: -0.156 local terms energy: -126.033082 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -444.129974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.129974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.129974 (E_RNA) where: Base-Base interactions energy: -315.519 where: short stacking energy: -127.010 Base-Backbone interact. energy: -0.124 local terms energy: -128.486811 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -434.839738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.839738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.839738 (E_RNA) where: Base-Base interactions energy: -309.127 where: short stacking energy: -108.695 Base-Backbone interact. energy: -0.552 local terms energy: -125.161183 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -30.932 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: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -412.966359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.966359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.966359 (E_RNA) where: Base-Base interactions energy: -289.532 where: short stacking energy: -104.842 Base-Backbone interact. energy: -0.131 local terms energy: -123.302755 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -23.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -268.409870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.409870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.409870 (E_RNA) where: Base-Base interactions energy: -172.923 where: short stacking energy: -81.707 Base-Backbone interact. energy: -0.466 local terms energy: -95.021230 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -14.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -311.512828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.512828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.512828 (E_RNA) where: Base-Base interactions energy: -202.165 where: short stacking energy: -91.664 Base-Backbone interact. energy: -0.181 local terms energy: -109.166497 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -296.857283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.857283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.857283 (E_RNA) where: Base-Base interactions energy: -198.329 where: short stacking energy: -76.886 Base-Backbone interact. energy: -0.101 local terms energy: -98.427072 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -15.885 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: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -212.698302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.698302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.698302 (E_RNA) where: Base-Base interactions energy: -116.663 where: short stacking energy: -56.628 Base-Backbone interact. energy: -0.835 local terms energy: -95.200039 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -8.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -467.359441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.359441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.359441 (E_RNA) where: Base-Base interactions energy: -323.001 where: short stacking energy: -132.706 Base-Backbone interact. energy: -1.113 local terms energy: -143.245397 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -38.019 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: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -472.971847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.971847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.971847 (E_RNA) where: Base-Base interactions energy: -343.357 where: short stacking energy: -139.142 Base-Backbone interact. energy: -0.165 local terms energy: -129.449311 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -32.722 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: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -461.034844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.034844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.034844 (E_RNA) where: Base-Base interactions energy: -322.348 where: short stacking energy: -132.310 Base-Backbone interact. energy: -0.007 local terms energy: -138.679894 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -447.870360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.870360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.870360 (E_RNA) where: Base-Base interactions energy: -315.199 where: short stacking energy: -124.045 Base-Backbone interact. energy: -0.110 local terms energy: -132.561340 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -435.198773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.198773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.198773 (E_RNA) where: Base-Base interactions energy: -313.401 where: short stacking energy: -131.792 Base-Backbone interact. energy: -0.570 local terms energy: -121.227698 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -418.722468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.722468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.722468 (E_RNA) where: Base-Base interactions energy: -306.852 where: short stacking energy: -116.204 Base-Backbone interact. energy: -0.156 local terms energy: -111.715182 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -27.745 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: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -354.721544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.721544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.721544 (E_RNA) where: Base-Base interactions energy: -234.677 where: short stacking energy: -108.984 Base-Backbone interact. energy: -0.617 local terms energy: -119.427741 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -31.043 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: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -270.164534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.164534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.164534 (E_RNA) where: Base-Base interactions energy: -173.011 where: short stacking energy: -90.831 Base-Backbone interact. energy: -0.424 local terms energy: -96.728679 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -19.647 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: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -282.425032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.425032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.425032 (E_RNA) where: Base-Base interactions energy: -182.541 where: short stacking energy: -82.520 Base-Backbone interact. energy: -0.743 local terms energy: -99.141320 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -18.475 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: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -220.735579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.735579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.735579 (E_RNA) where: Base-Base interactions energy: -138.326 where: short stacking energy: -64.356 Base-Backbone interact. energy: 1.944 local terms energy: -84.352977 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -7.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -466.217635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.217635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.217635 (E_RNA) where: Base-Base interactions energy: -321.400 where: short stacking energy: -133.398 Base-Backbone interact. energy: -0.290 local terms energy: -144.527352 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -23.820 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: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -470.967598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.967598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.967598 (E_RNA) where: Base-Base interactions energy: -330.094 where: short stacking energy: -138.590 Base-Backbone interact. energy: -0.048 local terms energy: -140.825369 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -36.006 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: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -456.842181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.842181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.842181 (E_RNA) where: Base-Base interactions energy: -328.852 where: short stacking energy: -131.614 Base-Backbone interact. energy: -0.051 local terms energy: -127.939157 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -41.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -451.822632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.822632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.822632 (E_RNA) where: Base-Base interactions energy: -306.919 where: short stacking energy: -132.356 Base-Backbone interact. energy: -0.151 local terms energy: -144.752716 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -41.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -449.376583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.376583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.376583 (E_RNA) where: Base-Base interactions energy: -318.590 where: short stacking energy: -127.924 Base-Backbone interact. energy: -0.105 local terms energy: -130.681316 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -38.496 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: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -425.536660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.536660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.536660 (E_RNA) where: Base-Base interactions energy: -306.307 where: short stacking energy: -123.931 Base-Backbone interact. energy: -0.918 local terms energy: -118.311390 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -359.029284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.029284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.029284 (E_RNA) where: Base-Base interactions energy: -239.915 where: short stacking energy: -96.689 Base-Backbone interact. energy: -0.714 local terms energy: -118.400125 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -31.695 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: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -277.357952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.357952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.357952 (E_RNA) where: Base-Base interactions energy: -175.027 where: short stacking energy: -73.621 Base-Backbone interact. energy: -0.201 local terms energy: -102.129573 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -16.650 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: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -290.572447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.572447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.572447 (E_RNA) where: Base-Base interactions energy: -211.545 where: short stacking energy: -86.237 Base-Backbone interact. energy: 2.375 local terms energy: -81.402691 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -10.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -223.398937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.398937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.398937 (E_RNA) where: Base-Base interactions energy: -125.566 where: short stacking energy: -63.981 Base-Backbone interact. energy: 0.489 local terms energy: -98.321475 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -8.375 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: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -471.257004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.257004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.257004 (E_RNA) where: Base-Base interactions energy: -342.784 where: short stacking energy: -135.814 Base-Backbone interact. energy: -0.246 local terms energy: -128.227030 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -479.155058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.155058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.155058 (E_RNA) where: Base-Base interactions energy: -336.268 where: short stacking energy: -141.454 Base-Backbone interact. energy: -0.014 local terms energy: -142.872745 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -473.116348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.116348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.116348 (E_RNA) where: Base-Base interactions energy: -338.180 where: short stacking energy: -136.361 Base-Backbone interact. energy: -0.241 local terms energy: -134.695890 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -443.253533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.253533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.253533 (E_RNA) where: Base-Base interactions energy: -314.874 where: short stacking energy: -128.034 Base-Backbone interact. energy: 0.347 local terms energy: -128.726929 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -32.959 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: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -445.034277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.034277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.034277 (E_RNA) where: Base-Base interactions energy: -315.091 where: short stacking energy: -130.348 Base-Backbone interact. energy: -0.362 local terms energy: -129.581514 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -30.856 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: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -418.483471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.483471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.483471 (E_RNA) where: Base-Base interactions energy: -308.222 where: short stacking energy: -125.314 Base-Backbone interact. energy: -0.716 local terms energy: -109.544561 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -368.272838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.272838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.272838 (E_RNA) where: Base-Base interactions energy: -254.617 where: short stacking energy: -120.466 Base-Backbone interact. energy: -0.139 local terms energy: -113.517135 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -283.683462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.683462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.683462 (E_RNA) where: Base-Base interactions energy: -180.306 where: short stacking energy: -80.600 Base-Backbone interact. energy: -0.049 local terms energy: -103.328062 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -18.796 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: 212 Temperature: 1.300000 Total energy: -259.670786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.670786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.670786 (E_RNA) where: Base-Base interactions energy: -160.793 where: short stacking energy: -77.979 Base-Backbone interact. energy: -0.723 local terms energy: -98.155036 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -13.711 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: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -217.147647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.147647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.147647 (E_RNA) where: Base-Base interactions energy: -128.244 where: short stacking energy: -60.776 Base-Backbone interact. energy: 2.376 local terms energy: -91.279286 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -5.551 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: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -473.046986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.046986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.046986 (E_RNA) where: Base-Base interactions energy: -333.861 where: short stacking energy: -138.384 Base-Backbone interact. energy: 0.313 local terms energy: -139.499272 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -469.292957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.292957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.292957 (E_RNA) where: Base-Base interactions energy: -325.944 where: short stacking energy: -133.216 Base-Backbone interact. energy: -0.405 local terms energy: -142.943520 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -38.483 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: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -463.782559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.782559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.782559 (E_RNA) where: Base-Base interactions energy: -328.301 where: short stacking energy: -142.629 Base-Backbone interact. energy: -0.392 local terms energy: -135.089198 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -40.634 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: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -452.949515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.949515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.949515 (E_RNA) where: Base-Base interactions energy: -335.453 where: short stacking energy: -135.541 Base-Backbone interact. energy: -0.477 local terms energy: -117.019456 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -13.067 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: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -447.556381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.556381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.556381 (E_RNA) where: Base-Base interactions energy: -315.900 where: short stacking energy: -120.847 Base-Backbone interact. energy: -0.451 local terms energy: -131.205167 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -36.347 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: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -434.885422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.885422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.885422 (E_RNA) where: Base-Base interactions energy: -312.858 where: short stacking energy: -130.186 Base-Backbone interact. energy: -0.265 local terms energy: -121.761999 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -29.039 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: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -359.555637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.555637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.555637 (E_RNA) where: Base-Base interactions energy: -251.956 where: short stacking energy: -103.157 Base-Backbone interact. energy: -1.465 local terms energy: -106.134707 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -15.905 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: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -279.065905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.065905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.065905 (E_RNA) where: Base-Base interactions energy: -174.404 where: short stacking energy: -86.011 Base-Backbone interact. energy: -1.430 local terms energy: -103.232644 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -17.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -200.613820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.613820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.613820 (E_RNA) where: Base-Base interactions energy: -119.649 where: short stacking energy: -59.982 Base-Backbone interact. energy: -0.504 local terms energy: -80.460779 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -1.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -240.589942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.589942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.589942 (E_RNA) where: Base-Base interactions energy: -143.874 where: short stacking energy: -68.141 Base-Backbone interact. energy: -0.378 local terms energy: -96.337769 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -20.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -480.842001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.842001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.842001 (E_RNA) where: Base-Base interactions energy: -333.961 where: short stacking energy: -134.446 Base-Backbone interact. energy: -0.109 local terms energy: -146.771656 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -464.807394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.807394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.807394 (E_RNA) where: Base-Base interactions energy: -334.730 where: short stacking energy: -138.777 Base-Backbone interact. energy: -0.941 local terms energy: -129.136168 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -452.249825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.249825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.249825 (E_RNA) where: Base-Base interactions energy: -314.844 where: short stacking energy: -132.443 Base-Backbone interact. energy: -0.020 local terms energy: -137.385905 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -453.809909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.809909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.809909 (E_RNA) where: Base-Base interactions energy: -319.972 where: short stacking energy: -137.324 Base-Backbone interact. energy: -1.031 local terms energy: -132.806039 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -17.216 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: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -444.680105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.680105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.680105 (E_RNA) where: Base-Base interactions energy: -315.808 where: short stacking energy: -126.721 Base-Backbone interact. energy: 0.448 local terms energy: -129.319889 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -411.554943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.554943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.554943 (E_RNA) where: Base-Base interactions energy: -290.437 where: short stacking energy: -117.976 Base-Backbone interact. energy: -0.073 local terms energy: -121.044801 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -34.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -353.488052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.488052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.488052 (E_RNA) where: Base-Base interactions energy: -238.190 where: short stacking energy: -98.898 Base-Backbone interact. energy: -0.521 local terms energy: -114.776819 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -25.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -298.408264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.408264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.408264 (E_RNA) where: Base-Base interactions energy: -192.501 where: short stacking energy: -90.743 Base-Backbone interact. energy: -0.902 local terms energy: -105.004929 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -15.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -249.703977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.703977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.703977 (E_RNA) where: Base-Base interactions energy: -146.953 where: short stacking energy: -75.540 Base-Backbone interact. energy: -1.140 local terms energy: -101.611152 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -9.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -242.052221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.052221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.052221 (E_RNA) where: Base-Base interactions energy: -153.346 where: short stacking energy: -75.501 Base-Backbone interact. energy: -0.305 local terms energy: -88.400752 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -15.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -475.314563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.314563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.314563 (E_RNA) where: Base-Base interactions energy: -331.547 where: short stacking energy: -143.565 Base-Backbone interact. energy: -0.556 local terms energy: -143.212069 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -22.241 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: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -469.656021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.656021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.656021 (E_RNA) where: Base-Base interactions energy: -329.262 where: short stacking energy: -135.660 Base-Backbone interact. energy: -0.134 local terms energy: -140.259377 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -447.860443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.860443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.860443 (E_RNA) where: Base-Base interactions energy: -306.297 where: short stacking energy: -126.718 Base-Backbone interact. energy: -0.015 local terms energy: -141.548022 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -22.704 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: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -471.893864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.893864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.893864 (E_RNA) where: Base-Base interactions energy: -327.614 where: short stacking energy: -140.804 Base-Backbone interact. energy: -0.339 local terms energy: -143.940213 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -436.863866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.863866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.863866 (E_RNA) where: Base-Base interactions energy: -308.115 where: short stacking energy: -118.830 Base-Backbone interact. energy: -0.279 local terms energy: -128.470322 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -29.789 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: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -428.834534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.834534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.834534 (E_RNA) where: Base-Base interactions energy: -290.012 where: short stacking energy: -119.620 Base-Backbone interact. energy: 1.124 local terms energy: -139.946325 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -37.724 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: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -366.216926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.216926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.216926 (E_RNA) where: Base-Base interactions energy: -254.678 where: short stacking energy: -109.983 Base-Backbone interact. energy: -0.145 local terms energy: -111.394156 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -30.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -308.691736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.691736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.691736 (E_RNA) where: Base-Base interactions energy: -208.220 where: short stacking energy: -95.084 Base-Backbone interact. energy: -0.741 local terms energy: -99.730257 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -20.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -253.522164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.522164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.522164 (E_RNA) where: Base-Base interactions energy: -157.218 where: short stacking energy: -76.983 Base-Backbone interact. energy: 6.114 local terms energy: -102.418528 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -15.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -248.320203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.320203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.320203 (E_RNA) where: Base-Base interactions energy: -155.373 where: short stacking energy: -72.711 Base-Backbone interact. energy: 0.118 local terms energy: -93.065336 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -17.365 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: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -483.697676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.697676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.697676 (E_RNA) where: Base-Base interactions energy: -339.893 where: short stacking energy: -133.668 Base-Backbone interact. energy: -0.972 local terms energy: -142.832261 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -467.140837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.140837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.140837 (E_RNA) where: Base-Base interactions energy: -336.762 where: short stacking energy: -135.229 Base-Backbone interact. energy: -0.106 local terms energy: -130.272978 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -35.867 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: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -474.710157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.710157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.710157 (E_RNA) where: Base-Base interactions energy: -336.559 where: short stacking energy: -138.211 Base-Backbone interact. energy: -0.491 local terms energy: -137.659994 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -37.468 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: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -447.020890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.020890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.020890 (E_RNA) where: Base-Base interactions energy: -311.802 where: short stacking energy: -134.900 Base-Backbone interact. energy: 1.344 local terms energy: -136.563254 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -428.679697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.679697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.679697 (E_RNA) where: Base-Base interactions energy: -295.391 where: short stacking energy: -119.928 Base-Backbone interact. energy: -0.369 local terms energy: -132.920497 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -31.036 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: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -422.632309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.632309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.632309 (E_RNA) where: Base-Base interactions energy: -302.360 where: short stacking energy: -123.623 Base-Backbone interact. energy: -0.467 local terms energy: -119.805297 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -33.293 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: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -351.757451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.757451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.757451 (E_RNA) where: Base-Base interactions energy: -242.326 where: short stacking energy: -100.799 Base-Backbone interact. energy: -0.213 local terms energy: -109.218240 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -29.453 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: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -315.540163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.540163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.540163 (E_RNA) where: Base-Base interactions energy: -201.756 where: short stacking energy: -98.418 Base-Backbone interact. energy: -0.044 local terms energy: -113.740511 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -23.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -267.888654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.888654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.888654 (E_RNA) where: Base-Base interactions energy: -149.282 where: short stacking energy: -79.520 Base-Backbone interact. energy: -0.846 local terms energy: -117.760928 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -19.559 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: 216 Temperature: 1.350000 Total energy: -263.343617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.343617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.343617 (E_RNA) where: Base-Base interactions energy: -155.330 where: short stacking energy: -76.962 Base-Backbone interact. energy: -0.265 local terms energy: -107.748779 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -16.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -479.489497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.489497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.489497 (E_RNA) where: Base-Base interactions energy: -339.881 where: short stacking energy: -131.001 Base-Backbone interact. energy: -0.104 local terms energy: -139.504735 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -20.671 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: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -464.904795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.904795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.904795 (E_RNA) where: Base-Base interactions energy: -317.877 where: short stacking energy: -136.148 Base-Backbone interact. energy: -0.217 local terms energy: -146.811204 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -473.153923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.153923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.153923 (E_RNA) where: Base-Base interactions energy: -336.734 where: short stacking energy: -143.402 Base-Backbone interact. energy: -0.104 local terms energy: -136.316403 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -18.456 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: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -455.230288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.230288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.230288 (E_RNA) where: Base-Base interactions energy: -322.406 where: short stacking energy: -133.605 Base-Backbone interact. energy: -0.965 local terms energy: -131.858854 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -440.299764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.299764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.299764 (E_RNA) where: Base-Base interactions energy: -299.191 where: short stacking energy: -134.767 Base-Backbone interact. energy: -0.002 local terms energy: -141.106379 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -446.090732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.090732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.090732 (E_RNA) where: Base-Base interactions energy: -320.787 where: short stacking energy: -123.280 Base-Backbone interact. energy: -0.614 local terms energy: -124.690434 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -343.228101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.228101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.228101 (E_RNA) where: Base-Base interactions energy: -235.959 where: short stacking energy: -106.548 Base-Backbone interact. energy: -0.418 local terms energy: -106.851747 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -31.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -338.046342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.046342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.046342 (E_RNA) where: Base-Base interactions energy: -228.736 where: short stacking energy: -94.122 Base-Backbone interact. energy: 3.296 local terms energy: -112.606284 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -21.449 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: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -264.450519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.450519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.450519 (E_RNA) where: Base-Base interactions energy: -166.609 where: short stacking energy: -76.251 Base-Backbone interact. energy: -0.458 local terms energy: -97.382646 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -10.170 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: 217 Temperature: 1.350000 Total energy: -248.513624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.513624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.513624 (E_RNA) where: Base-Base interactions energy: -157.820 where: short stacking energy: -71.618 Base-Backbone interact. energy: -0.142 local terms energy: -90.551350 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -11.394 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -14.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -478.016835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.016835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.016835 (E_RNA) where: Base-Base interactions energy: -340.878 where: short stacking energy: -138.044 Base-Backbone interact. energy: -0.027 local terms energy: -137.112718 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -40.048 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: 218 Temperature: 0.950000 Total energy: -475.977697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.977697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.977697 (E_RNA) where: Base-Base interactions energy: -337.474 where: short stacking energy: -146.171 Base-Backbone interact. energy: -0.085 local terms energy: -138.418291 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -41.909 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: 218 Temperature: 1.000000 Total energy: -468.272809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.272809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.272809 (E_RNA) where: Base-Base interactions energy: -332.343 where: short stacking energy: -135.457 Base-Backbone interact. energy: -0.949 local terms energy: -134.980067 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -456.692558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.692558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.692558 (E_RNA) where: Base-Base interactions energy: -326.184 where: short stacking energy: -132.958 Base-Backbone interact. energy: -0.114 local terms energy: -130.394464 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -444.208587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.208587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.208587 (E_RNA) where: Base-Base interactions energy: -307.097 where: short stacking energy: -126.541 Base-Backbone interact. energy: -0.865 local terms energy: -136.246573 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -35.637 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: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -427.960977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.960977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.960977 (E_RNA) where: Base-Base interactions energy: -299.656 where: short stacking energy: -115.338 Base-Backbone interact. energy: -1.125 local terms energy: -127.180247 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -32.125 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: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -360.462789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.462789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.462789 (E_RNA) where: Base-Base interactions energy: -249.384 where: short stacking energy: -119.506 Base-Backbone interact. energy: -0.099 local terms energy: -110.980464 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -30.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -358.164790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.164790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.164790 (E_RNA) where: Base-Base interactions energy: -241.934 where: short stacking energy: -111.631 Base-Backbone interact. energy: -0.101 local terms energy: -116.129074 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -267.824974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.824974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.824974 (E_RNA) where: Base-Base interactions energy: -160.229 where: short stacking energy: -88.710 Base-Backbone interact. energy: 1.063 local terms energy: -108.658556 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -26.509 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: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -266.073233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.073233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.073233 (E_RNA) where: Base-Base interactions energy: -165.330 where: short stacking energy: -90.496 Base-Backbone interact. energy: -0.044 local terms energy: -100.699981 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -20.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -476.328253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.328253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.328253 (E_RNA) where: Base-Base interactions energy: -336.504 where: short stacking energy: -136.528 Base-Backbone interact. energy: -0.169 local terms energy: -139.655185 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -37.920 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: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -458.115085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.115085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.115085 (E_RNA) where: Base-Base interactions energy: -316.155 where: short stacking energy: -135.317 Base-Backbone interact. energy: -0.007 local terms energy: -141.953081 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -40.088 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: 219 Temperature: 1.000000 Total energy: -460.281090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.281090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.281090 (E_RNA) where: Base-Base interactions energy: -332.575 where: short stacking energy: -137.145 Base-Backbone interact. energy: -0.725 local terms energy: -126.981083 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -19.123 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: 219 Temperature: 1.050000 Total energy: -456.348053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.348053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.348053 (E_RNA) where: Base-Base interactions energy: -326.722 where: short stacking energy: -135.684 Base-Backbone interact. energy: -0.009 local terms energy: -129.617411 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -430.667546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.667546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.667546 (E_RNA) where: Base-Base interactions energy: -304.853 where: short stacking energy: -127.278 Base-Backbone interact. energy: -0.032 local terms energy: -125.782258 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -364.607122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.607122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.607122 (E_RNA) where: Base-Base interactions energy: -241.170 where: short stacking energy: -105.815 Base-Backbone interact. energy: 0.088 local terms energy: -123.526082 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -11.382 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: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -424.169013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.169013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.169013 (E_RNA) where: Base-Base interactions energy: -302.134 where: short stacking energy: -113.866 Base-Backbone interact. energy: -0.542 local terms energy: -121.492497 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -25.727 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: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -363.090289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.090289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.090289 (E_RNA) where: Base-Base interactions energy: -241.873 where: short stacking energy: -110.539 Base-Backbone interact. energy: -0.444 local terms energy: -120.773364 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -257.687946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.687946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.687946 (E_RNA) where: Base-Base interactions energy: -164.235 where: short stacking energy: -75.564 Base-Backbone interact. energy: -0.388 local terms energy: -93.064855 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -5.417 tors. eta vs tors. theta energy: -15.717 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: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -252.070851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.070851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.070851 (E_RNA) where: Base-Base interactions energy: -159.687 where: short stacking energy: -71.968 Base-Backbone interact. energy: -0.586 local terms energy: -91.797477 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -11.733 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: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -469.938917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.938917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.938917 (E_RNA) where: Base-Base interactions energy: -327.446 where: short stacking energy: -143.606 Base-Backbone interact. energy: -0.236 local terms energy: -142.257398 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -467.322367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.322367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.322367 (E_RNA) where: Base-Base interactions energy: -317.396 where: short stacking energy: -141.369 Base-Backbone interact. energy: -1.186 local terms energy: -148.740416 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -37.935 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: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -460.876442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.876442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.876442 (E_RNA) where: Base-Base interactions energy: -329.288 where: short stacking energy: -135.050 Base-Backbone interact. energy: -0.054 local terms energy: -131.535055 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -35.318 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: 220 Temperature: 1.050000 Total energy: -435.791843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.791843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.791843 (E_RNA) where: Base-Base interactions energy: -301.991 where: short stacking energy: -116.936 Base-Backbone interact. energy: -0.004 local terms energy: -133.796786 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -435.182578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.182578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.182578 (E_RNA) where: Base-Base interactions energy: -313.081 where: short stacking energy: -123.054 Base-Backbone interact. energy: -0.169 local terms energy: -121.933330 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -35.060 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: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -361.537230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.537230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.537230 (E_RNA) where: Base-Base interactions energy: -246.487 where: short stacking energy: -108.484 Base-Backbone interact. energy: 0.318 local terms energy: -115.368010 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -25.729 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: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -420.997747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.997747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.997747 (E_RNA) where: Base-Base interactions energy: -304.614 where: short stacking energy: -126.443 Base-Backbone interact. energy: -1.651 local terms energy: -114.733231 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -358.369467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.369467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.369467 (E_RNA) where: Base-Base interactions energy: -242.714 where: short stacking energy: -118.560 Base-Backbone interact. energy: -0.082 local terms energy: -115.573748 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -261.887564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.887564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.887564 (E_RNA) where: Base-Base interactions energy: -156.384 where: short stacking energy: -78.265 Base-Backbone interact. energy: -1.448 local terms energy: -104.055246 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -17.960 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: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -196.051703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.051703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.051703 (E_RNA) where: Base-Base interactions energy: -105.177 where: short stacking energy: -53.861 Base-Backbone interact. energy: -0.379 local terms energy: -90.496024 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -18.484 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: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -469.612645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.612645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.612645 (E_RNA) where: Base-Base interactions energy: -318.502 where: short stacking energy: -133.343 Base-Backbone interact. energy: -0.411 local terms energy: -150.699692 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -42.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -460.539579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.539579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.539579 (E_RNA) where: Base-Base interactions energy: -325.856 where: short stacking energy: -131.019 Base-Backbone interact. energy: -0.400 local terms energy: -134.284185 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -20.123 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: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -462.564492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.564492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.564492 (E_RNA) where: Base-Base interactions energy: -328.384 where: short stacking energy: -131.681 Base-Backbone interact. energy: -0.013 local terms energy: -134.167025 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -450.764716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.764716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.764716 (E_RNA) where: Base-Base interactions energy: -318.954 where: short stacking energy: -119.885 Base-Backbone interact. energy: -0.108 local terms energy: -131.702856 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -36.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -435.733081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.733081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.733081 (E_RNA) where: Base-Base interactions energy: -306.606 where: short stacking energy: -115.917 Base-Backbone interact. energy: -0.711 local terms energy: -128.416230 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -430.673562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.673562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.673562 (E_RNA) where: Base-Base interactions energy: -308.892 where: short stacking energy: -131.490 Base-Backbone interact. energy: -0.101 local terms energy: -121.679995 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -32.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -342.994602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.994602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.994602 (E_RNA) where: Base-Base interactions energy: -232.267 where: short stacking energy: -93.673 Base-Backbone interact. energy: -1.190 local terms energy: -109.537791 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -20.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -370.499205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.499205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.499205 (E_RNA) where: Base-Base interactions energy: -259.440 where: short stacking energy: -126.374 Base-Backbone interact. energy: -0.064 local terms energy: -110.994917 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -28.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -258.956414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.956414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.956414 (E_RNA) where: Base-Base interactions energy: -161.654 where: short stacking energy: -81.461 Base-Backbone interact. energy: -0.090 local terms energy: -97.212517 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -17.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -188.937957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.937957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.937957 (E_RNA) where: Base-Base interactions energy: -117.237 where: short stacking energy: -58.507 Base-Backbone interact. energy: -0.699 local terms energy: -71.001215 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -2.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -480.039815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.039815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.039815 (E_RNA) where: Base-Base interactions energy: -338.091 where: short stacking energy: -137.454 Base-Backbone interact. energy: -0.022 local terms energy: -141.926935 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -452.695102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.695102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.695102 (E_RNA) where: Base-Base interactions energy: -313.469 where: short stacking energy: -130.104 Base-Backbone interact. energy: -0.137 local terms energy: -139.089066 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -454.820692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.820692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.820692 (E_RNA) where: Base-Base interactions energy: -317.300 where: short stacking energy: -130.959 Base-Backbone interact. energy: -0.228 local terms energy: -137.292397 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -457.324540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.324540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.324540 (E_RNA) where: Base-Base interactions energy: -336.969 where: short stacking energy: -136.723 Base-Backbone interact. energy: -0.014 local terms energy: -120.341112 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -33.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -438.110386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.110386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.110386 (E_RNA) where: Base-Base interactions energy: -312.489 where: short stacking energy: -123.960 Base-Backbone interact. energy: 2.229 local terms energy: -127.850429 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -16.532 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: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -437.827281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.827281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.827281 (E_RNA) where: Base-Base interactions energy: -312.038 where: short stacking energy: -127.061 Base-Backbone interact. energy: -0.241 local terms energy: -125.548040 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -15.048 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: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -406.911196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.911196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.911196 (E_RNA) where: Base-Base interactions energy: -280.543 where: short stacking energy: -127.030 Base-Backbone interact. energy: 0.384 local terms energy: -126.752358 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -309.669351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.669351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.669351 (E_RNA) where: Base-Base interactions energy: -208.021 where: short stacking energy: -79.766 Base-Backbone interact. energy: 0.933 local terms energy: -102.581606 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -23.420 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: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -266.224045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.224045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.224045 (E_RNA) where: Base-Base interactions energy: -156.520 where: short stacking energy: -81.419 Base-Backbone interact. energy: 0.266 local terms energy: -109.970206 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -18.592 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: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -217.355133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.355133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.355133 (E_RNA) where: Base-Base interactions energy: -124.099 where: short stacking energy: -66.349 Base-Backbone interact. energy: -0.479 local terms energy: -92.776539 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -4.357 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: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -474.415745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.415745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.415745 (E_RNA) where: Base-Base interactions energy: -328.204 where: short stacking energy: -141.913 Base-Backbone interact. energy: -0.130 local terms energy: -146.081684 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -459.674894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.674894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.674894 (E_RNA) where: Base-Base interactions energy: -319.886 where: short stacking energy: -131.763 Base-Backbone interact. energy: -0.003 local terms energy: -139.785782 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -460.233921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.233921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.233921 (E_RNA) where: Base-Base interactions energy: -314.940 where: short stacking energy: -133.184 Base-Backbone interact. energy: -0.917 local terms energy: -144.377324 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -456.132963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.132963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.132963 (E_RNA) where: Base-Base interactions energy: -317.982 where: short stacking energy: -124.487 Base-Backbone interact. energy: 1.044 local terms energy: -139.195417 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -437.471510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.471510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.471510 (E_RNA) where: Base-Base interactions energy: -313.028 where: short stacking energy: -128.115 Base-Backbone interact. energy: -0.162 local terms energy: -124.281137 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -34.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -432.185922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.185922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.185922 (E_RNA) where: Base-Base interactions energy: -307.804 where: short stacking energy: -127.089 Base-Backbone interact. energy: -0.239 local terms energy: -124.143265 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -35.848 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: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -399.613809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.613809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.613809 (E_RNA) where: Base-Base interactions energy: -281.484 where: short stacking energy: -123.869 Base-Backbone interact. energy: -0.733 local terms energy: -117.396119 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -283.789808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.789808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.789808 (E_RNA) where: Base-Base interactions energy: -172.408 where: short stacking energy: -93.190 Base-Backbone interact. energy: 0.002 local terms energy: -111.384373 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -23.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -258.546451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.546451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.546451 (E_RNA) where: Base-Base interactions energy: -162.480 where: short stacking energy: -73.653 Base-Backbone interact. energy: -0.100 local terms energy: -95.966165 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -12.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -255.673825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.673825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.673825 (E_RNA) where: Base-Base interactions energy: -156.980 where: short stacking energy: -84.865 Base-Backbone interact. energy: -0.168 local terms energy: -98.525634 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -20.616 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: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -471.876651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.876651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.876651 (E_RNA) where: Base-Base interactions energy: -332.552 where: short stacking energy: -136.641 Base-Backbone interact. energy: -0.656 local terms energy: -138.668427 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -459.229717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.229717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.229717 (E_RNA) where: Base-Base interactions energy: -319.034 where: short stacking energy: -135.426 Base-Backbone interact. energy: -0.143 local terms energy: -140.052999 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -443.537182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.537182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.537182 (E_RNA) where: Base-Base interactions energy: -315.838 where: short stacking energy: -130.316 Base-Backbone interact. energy: -0.127 local terms energy: -127.572237 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -36.765 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: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -440.626388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.626388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.626388 (E_RNA) where: Base-Base interactions energy: -304.787 where: short stacking energy: -126.222 Base-Backbone interact. energy: -0.813 local terms energy: -135.027062 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -436.693453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.693453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.693453 (E_RNA) where: Base-Base interactions energy: -309.925 where: short stacking energy: -126.965 Base-Backbone interact. energy: -0.143 local terms energy: -126.625719 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -18.555 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: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -430.252736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.252736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.252736 (E_RNA) where: Base-Base interactions energy: -300.961 where: short stacking energy: -124.178 Base-Backbone interact. energy: -0.250 local terms energy: -129.041901 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -32.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -401.942178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.942178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.942178 (E_RNA) where: Base-Base interactions energy: -286.065 where: short stacking energy: -121.247 Base-Backbone interact. energy: -0.416 local terms energy: -115.461542 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -32.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -284.734461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.734461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.734461 (E_RNA) where: Base-Base interactions energy: -168.174 where: short stacking energy: -89.547 Base-Backbone interact. energy: 0.987 local terms energy: -117.547479 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -264.350343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.350343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.350343 (E_RNA) where: Base-Base interactions energy: -167.207 where: short stacking energy: -84.617 Base-Backbone interact. energy: 2.496 local terms energy: -99.639975 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -18.787 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: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -249.653882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.653882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.653882 (E_RNA) where: Base-Base interactions energy: -158.932 where: short stacking energy: -74.581 Base-Backbone interact. energy: -0.086 local terms energy: -90.635751 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -13.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -464.304469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.304469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.304469 (E_RNA) where: Base-Base interactions energy: -325.021 where: short stacking energy: -130.202 Base-Backbone interact. energy: -0.546 local terms energy: -138.737561 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -467.341977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.341977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.341977 (E_RNA) where: Base-Base interactions energy: -329.885 where: short stacking energy: -129.237 Base-Backbone interact. energy: -0.401 local terms energy: -137.056373 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -444.714129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.714129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.714129 (E_RNA) where: Base-Base interactions energy: -312.787 where: short stacking energy: -131.353 Base-Backbone interact. energy: -0.089 local terms energy: -131.837930 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -434.506625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.506625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.506625 (E_RNA) where: Base-Base interactions energy: -310.667 where: short stacking energy: -125.540 Base-Backbone interact. energy: 0.845 local terms energy: -124.684548 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -31.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -447.314237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.314237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.314237 (E_RNA) where: Base-Base interactions energy: -316.260 where: short stacking energy: -127.773 Base-Backbone interact. energy: -0.303 local terms energy: -130.751644 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -401.472974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.472974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.472974 (E_RNA) where: Base-Base interactions energy: -270.038 where: short stacking energy: -122.637 Base-Backbone interact. energy: -0.009 local terms energy: -131.426191 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -36.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -407.626759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.626759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.626759 (E_RNA) where: Base-Base interactions energy: -290.436 where: short stacking energy: -113.541 Base-Backbone interact. energy: -0.052 local terms energy: -117.138999 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -26.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -302.553316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.553316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.553316 (E_RNA) where: Base-Base interactions energy: -201.908 where: short stacking energy: -84.243 Base-Backbone interact. energy: -0.056 local terms energy: -100.589190 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -17.463 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: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -247.869955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.869955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.869955 (E_RNA) where: Base-Base interactions energy: -150.575 where: short stacking energy: -70.203 Base-Backbone interact. energy: -0.480 local terms energy: -96.814550 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -13.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -258.640828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.640828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.640828 (E_RNA) where: Base-Base interactions energy: -167.289 where: short stacking energy: -83.327 Base-Backbone interact. energy: -0.050 local terms energy: -91.301946 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -16.821 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: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -471.968665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.968665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.968665 (E_RNA) where: Base-Base interactions energy: -339.583 where: short stacking energy: -138.961 Base-Backbone interact. energy: -0.901 local terms energy: -131.484571 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -31.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -465.713630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.713630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.713630 (E_RNA) where: Base-Base interactions energy: -333.108 where: short stacking energy: -136.831 Base-Backbone interact. energy: -0.091 local terms energy: -132.514980 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -37.705 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: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -446.106605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.106605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.106605 (E_RNA) where: Base-Base interactions energy: -307.495 where: short stacking energy: -124.063 Base-Backbone interact. energy: -0.514 local terms energy: -138.097490 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -440.825318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.825318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.825318 (E_RNA) where: Base-Base interactions energy: -308.688 where: short stacking energy: -128.130 Base-Backbone interact. energy: -0.113 local terms energy: -132.024220 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -422.952132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.952132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.952132 (E_RNA) where: Base-Base interactions energy: -303.851 where: short stacking energy: -128.073 Base-Backbone interact. energy: -0.220 local terms energy: -118.881385 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -21.482 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: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -421.966302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.966302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.966302 (E_RNA) where: Base-Base interactions energy: -286.187 where: short stacking energy: -121.862 Base-Backbone interact. energy: -0.985 local terms energy: -134.794389 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -23.726 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: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -401.122870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.122870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.122870 (E_RNA) where: Base-Base interactions energy: -295.618 where: short stacking energy: -107.610 Base-Backbone interact. energy: -0.220 local terms energy: -105.284736 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -25.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -320.511191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.511191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.511191 (E_RNA) where: Base-Base interactions energy: -203.617 where: short stacking energy: -101.199 Base-Backbone interact. energy: -0.726 local terms energy: -116.167999 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -29.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -296.912567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.912567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.912567 (E_RNA) where: Base-Base interactions energy: -200.178 where: short stacking energy: -91.367 Base-Backbone interact. energy: -0.189 local terms energy: -96.545687 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -0.383 tors. eta vs tors. theta energy: -27.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -242.559718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.559718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.559718 (E_RNA) where: Base-Base interactions energy: -156.241 where: short stacking energy: -66.877 Base-Backbone interact. energy: 0.681 local terms energy: -86.999571 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -6.176 tors. eta vs tors. theta energy: -15.902 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: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -479.175988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.175988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.175988 (E_RNA) where: Base-Base interactions energy: -339.996 where: short stacking energy: -145.713 Base-Backbone interact. energy: -0.242 local terms energy: -138.938569 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -39.745 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: 227 Temperature: 0.950000 Total energy: -479.320590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.320590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.320590 (E_RNA) where: Base-Base interactions energy: -334.360 where: short stacking energy: -135.953 Base-Backbone interact. energy: -0.242 local terms energy: -144.718044 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -38.338 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: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -445.038887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.038887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.038887 (E_RNA) where: Base-Base interactions energy: -314.025 where: short stacking energy: -115.948 Base-Backbone interact. energy: 0.483 local terms energy: -131.497029 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -431.051803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.051803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.051803 (E_RNA) where: Base-Base interactions energy: -298.375 where: short stacking energy: -125.758 Base-Backbone interact. energy: -0.179 local terms energy: -132.497140 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -37.703 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: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -432.558882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.558882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.558882 (E_RNA) where: Base-Base interactions energy: -310.911 where: short stacking energy: -129.028 Base-Backbone interact. energy: 1.883 local terms energy: -123.530465 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -32.230 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: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -430.258738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.258738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.258738 (E_RNA) where: Base-Base interactions energy: -304.415 where: short stacking energy: -128.774 Base-Backbone interact. energy: -0.423 local terms energy: -125.421070 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -405.446124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.446124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.446124 (E_RNA) where: Base-Base interactions energy: -288.607 where: short stacking energy: -110.714 Base-Backbone interact. energy: -0.035 local terms energy: -116.804620 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -29.742 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: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -281.864268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.864268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.864268 (E_RNA) where: Base-Base interactions energy: -183.207 where: short stacking energy: -94.962 Base-Backbone interact. energy: -0.735 local terms energy: -97.921983 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -22.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -283.522139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.522139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.522139 (E_RNA) where: Base-Base interactions energy: -172.287 where: short stacking energy: -80.712 Base-Backbone interact. energy: -0.132 local terms energy: -111.103425 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -26.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -239.791641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.791641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.791641 (E_RNA) where: Base-Base interactions energy: -155.780 where: short stacking energy: -64.979 Base-Backbone interact. energy: 3.820 local terms energy: -87.831642 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -9.733 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: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -483.169894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.169894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.169894 (E_RNA) where: Base-Base interactions energy: -339.686 where: short stacking energy: -140.401 Base-Backbone interact. energy: -0.550 local terms energy: -142.934285 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -40.645 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: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -471.113760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.113760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.113760 (E_RNA) where: Base-Base interactions energy: -327.576 where: short stacking energy: -134.972 Base-Backbone interact. energy: 0.221 local terms energy: -143.759249 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -427.746623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.746623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.746623 (E_RNA) where: Base-Base interactions energy: -294.343 where: short stacking energy: -130.485 Base-Backbone interact. energy: -1.188 local terms energy: -132.214957 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -449.800856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.800856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.800856 (E_RNA) where: Base-Base interactions energy: -310.811 where: short stacking energy: -136.152 Base-Backbone interact. energy: 1.096 local terms energy: -140.085931 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -18.946 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: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -427.373356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.373356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.373356 (E_RNA) where: Base-Base interactions energy: -302.996 where: short stacking energy: -115.763 Base-Backbone interact. energy: 0.175 local terms energy: -124.552727 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -30.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -430.967186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.967186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.967186 (E_RNA) where: Base-Base interactions energy: -303.412 where: short stacking energy: -128.510 Base-Backbone interact. energy: -0.015 local terms energy: -127.540563 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -21.249 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: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -422.033914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.033914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.033914 (E_RNA) where: Base-Base interactions energy: -294.259 where: short stacking energy: -123.587 Base-Backbone interact. energy: -0.099 local terms energy: -127.675910 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -318.591292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.591292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.591292 (E_RNA) where: Base-Base interactions energy: -216.211 where: short stacking energy: -108.498 Base-Backbone interact. energy: 2.542 local terms energy: -104.922263 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -15.308 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: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -230.127096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.127096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.127096 (E_RNA) where: Base-Base interactions energy: -120.510 where: short stacking energy: -60.990 Base-Backbone interact. energy: 0.731 local terms energy: -110.348694 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -17.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -254.724205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.724205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.724205 (E_RNA) where: Base-Base interactions energy: -151.472 where: short stacking energy: -63.348 Base-Backbone interact. energy: -1.151 local terms energy: -102.101428 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -16.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -465.845021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.845021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.845021 (E_RNA) where: Base-Base interactions energy: -328.047 where: short stacking energy: -139.947 Base-Backbone interact. energy: 0.050 local terms energy: -137.847829 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -477.812911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.812911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.812911 (E_RNA) where: Base-Base interactions energy: -338.532 where: short stacking energy: -143.077 Base-Backbone interact. energy: -0.003 local terms energy: -139.277933 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -433.634724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.634724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.634724 (E_RNA) where: Base-Base interactions energy: -303.772 where: short stacking energy: -124.511 Base-Backbone interact. energy: -0.083 local terms energy: -129.780456 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -441.755583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.755583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.755583 (E_RNA) where: Base-Base interactions energy: -328.376 where: short stacking energy: -130.365 Base-Backbone interact. energy: -0.523 local terms energy: -112.856187 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -31.293 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: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -447.765524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.765524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.765524 (E_RNA) where: Base-Base interactions energy: -325.448 where: short stacking energy: -136.720 Base-Backbone interact. energy: -0.732 local terms energy: -121.585248 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -451.041015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.041015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.041015 (E_RNA) where: Base-Base interactions energy: -317.045 where: short stacking energy: -124.423 Base-Backbone interact. energy: 0.506 local terms energy: -134.501602 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -34.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -417.342045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.342045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.342045 (E_RNA) where: Base-Base interactions energy: -295.612 where: short stacking energy: -119.717 Base-Backbone interact. energy: -0.054 local terms energy: -121.675209 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -32.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -285.877523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.877523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.877523 (E_RNA) where: Base-Base interactions energy: -176.310 where: short stacking energy: -83.117 Base-Backbone interact. energy: 0.003 local terms energy: -109.569919 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -21.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -224.710763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.710763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.710763 (E_RNA) where: Base-Base interactions energy: -134.523 where: short stacking energy: -78.129 Base-Backbone interact. energy: 0.371 local terms energy: -90.558659 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -16.724 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: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -295.741356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.741356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.741356 (E_RNA) where: Base-Base interactions energy: -194.391 where: short stacking energy: -95.503 Base-Backbone interact. energy: -0.054 local terms energy: -101.296392 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -27.613 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: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -461.870459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.870459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.870459 (E_RNA) where: Base-Base interactions energy: -324.649 where: short stacking energy: -129.064 Base-Backbone interact. energy: -0.258 local terms energy: -136.963397 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -480.940458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.940458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.940458 (E_RNA) where: Base-Base interactions energy: -331.408 where: short stacking energy: -139.674 Base-Backbone interact. energy: -0.546 local terms energy: -148.986186 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -450.434576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.434576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.434576 (E_RNA) where: Base-Base interactions energy: -315.327 where: short stacking energy: -124.543 Base-Backbone interact. energy: -0.840 local terms energy: -134.267649 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -32.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -450.679122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.679122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.679122 (E_RNA) where: Base-Base interactions energy: -309.501 where: short stacking energy: -133.007 Base-Backbone interact. energy: -1.147 local terms energy: -140.030669 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -40.028 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: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -450.201191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.201191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.201191 (E_RNA) where: Base-Base interactions energy: -316.214 where: short stacking energy: -122.798 Base-Backbone interact. energy: -1.670 local terms energy: -132.316884 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -432.517377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.517377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.517377 (E_RNA) where: Base-Base interactions energy: -302.146 where: short stacking energy: -125.484 Base-Backbone interact. energy: -0.568 local terms energy: -129.803207 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -32.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -405.224789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.224789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.224789 (E_RNA) where: Base-Base interactions energy: -275.464 where: short stacking energy: -114.003 Base-Backbone interact. energy: -0.326 local terms energy: -129.435099 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -31.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -292.311772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.311772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.311772 (E_RNA) where: Base-Base interactions energy: -187.673 where: short stacking energy: -103.385 Base-Backbone interact. energy: 1.094 local terms energy: -105.733324 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -285.825852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.825852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.825852 (E_RNA) where: Base-Base interactions energy: -188.941 where: short stacking energy: -87.008 Base-Backbone interact. energy: -0.793 local terms energy: -96.092710 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -15.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -136.547961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.547961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.547961 (E_RNA) where: Base-Base interactions energy: -54.462 where: short stacking energy: -47.717 Base-Backbone interact. energy: 4.181 local terms energy: -86.266883 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -3.286 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: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -468.351601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.351601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.351601 (E_RNA) where: Base-Base interactions energy: -327.847 where: short stacking energy: -131.314 Base-Backbone interact. energy: -0.307 local terms energy: -140.197672 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -23.275 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: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -473.829463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.829463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.829463 (E_RNA) where: Base-Base interactions energy: -334.098 where: short stacking energy: -135.204 Base-Backbone interact. energy: -0.034 local terms energy: -139.697604 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -32.683 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: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -468.649921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.649921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.649921 (E_RNA) where: Base-Base interactions energy: -332.677 where: short stacking energy: -135.542 Base-Backbone interact. energy: -0.770 local terms energy: -135.203214 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -34.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -453.165419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.165419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.165419 (E_RNA) where: Base-Base interactions energy: -317.142 where: short stacking energy: -132.803 Base-Backbone interact. energy: -0.007 local terms energy: -136.016554 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -440.792837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.792837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.792837 (E_RNA) where: Base-Base interactions energy: -308.554 where: short stacking energy: -131.845 Base-Backbone interact. energy: -0.240 local terms energy: -131.999061 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -433.827033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.827033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.827033 (E_RNA) where: Base-Base interactions energy: -314.155 where: short stacking energy: -129.910 Base-Backbone interact. energy: -0.288 local terms energy: -119.383644 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -32.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -414.349698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.349698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.349698 (E_RNA) where: Base-Base interactions energy: -303.343 where: short stacking energy: -126.418 Base-Backbone interact. energy: -0.703 local terms energy: -110.304575 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -32.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -290.826490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.826490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.826490 (E_RNA) where: Base-Base interactions energy: -178.045 where: short stacking energy: -88.279 Base-Backbone interact. energy: -1.122 local terms energy: -111.659249 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -16.403 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: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -275.326900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.326900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.326900 (E_RNA) where: Base-Base interactions energy: -171.189 where: short stacking energy: -72.240 Base-Backbone interact. energy: -0.357 local terms energy: -103.780165 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -17.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -123.361825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.361825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.361825 (E_RNA) where: Base-Base interactions energy: -53.697 where: short stacking energy: -46.119 Base-Backbone interact. energy: -0.461 local terms energy: -69.203867 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: 2.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -459.437155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.437155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.437155 (E_RNA) where: Base-Base interactions energy: -321.187 where: short stacking energy: -130.800 Base-Backbone interact. energy: -1.058 local terms energy: -137.191236 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -469.357187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.357187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.357187 (E_RNA) where: Base-Base interactions energy: -335.311 where: short stacking energy: -130.751 Base-Backbone interact. energy: -0.760 local terms energy: -133.286188 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -22.541 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: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -465.261909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.261909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.261909 (E_RNA) where: Base-Base interactions energy: -328.765 where: short stacking energy: -130.825 Base-Backbone interact. energy: -1.158 local terms energy: -135.338308 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -34.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -453.180157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.180157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.180157 (E_RNA) where: Base-Base interactions energy: -322.063 where: short stacking energy: -127.136 Base-Backbone interact. energy: -0.306 local terms energy: -130.810519 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -431.027907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.027907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.027907 (E_RNA) where: Base-Base interactions energy: -308.629 where: short stacking energy: -126.817 Base-Backbone interact. energy: -0.402 local terms energy: -121.996451 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -35.275 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: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -436.927650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.927650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.927650 (E_RNA) where: Base-Base interactions energy: -310.329 where: short stacking energy: -130.561 Base-Backbone interact. energy: -0.498 local terms energy: -126.101139 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -12.710 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: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -394.942696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.942696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.942696 (E_RNA) where: Base-Base interactions energy: -267.304 where: short stacking energy: -103.663 Base-Backbone interact. energy: -0.690 local terms energy: -126.948694 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -301.892647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.892647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.892647 (E_RNA) where: Base-Base interactions energy: -202.411 where: short stacking energy: -107.590 Base-Backbone interact. energy: -0.310 local terms energy: -99.171928 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -314.578649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.578649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.578649 (E_RNA) where: Base-Base interactions energy: -203.338 where: short stacking energy: -91.592 Base-Backbone interact. energy: -1.110 local terms energy: -110.130733 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -22.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -131.575124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.575124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.575124 (E_RNA) where: Base-Base interactions energy: -54.600 where: short stacking energy: -32.635 Base-Backbone interact. energy: -0.516 local terms energy: -76.459435 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: 6.173 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: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -474.109502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.109502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.109502 (E_RNA) where: Base-Base interactions energy: -338.453 where: short stacking energy: -133.548 Base-Backbone interact. energy: -0.786 local terms energy: -134.870781 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -33.652 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: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -466.360578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.360578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.360578 (E_RNA) where: Base-Base interactions energy: -327.753 where: short stacking energy: -131.129 Base-Backbone interact. energy: 0.415 local terms energy: -139.022755 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -32.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -457.004203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.004203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.004203 (E_RNA) where: Base-Base interactions energy: -318.636 where: short stacking energy: -129.051 Base-Backbone interact. energy: -0.825 local terms energy: -137.543639 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -450.321171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.321171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.321171 (E_RNA) where: Base-Base interactions energy: -321.003 where: short stacking energy: -138.608 Base-Backbone interact. energy: 0.829 local terms energy: -130.147273 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -429.628715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.628715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.628715 (E_RNA) where: Base-Base interactions energy: -301.687 where: short stacking energy: -118.706 Base-Backbone interact. energy: -0.872 local terms energy: -127.069023 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -406.380956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.380956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.380956 (E_RNA) where: Base-Base interactions energy: -280.411 where: short stacking energy: -122.098 Base-Backbone interact. energy: 0.169 local terms energy: -126.139475 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -18.420 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: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -392.850702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.850702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.850702 (E_RNA) where: Base-Base interactions energy: -273.964 where: short stacking energy: -116.494 Base-Backbone interact. energy: 1.712 local terms energy: -120.598688 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -30.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -323.655371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.655371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.655371 (E_RNA) where: Base-Base interactions energy: -205.933 where: short stacking energy: -90.048 Base-Backbone interact. energy: -0.710 local terms energy: -117.012050 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -21.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -304.609080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.609080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.609080 (E_RNA) where: Base-Base interactions energy: -196.455 where: short stacking energy: -86.073 Base-Backbone interact. energy: -0.764 local terms energy: -107.390440 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -16.615 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: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -132.252022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.252022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.252022 (E_RNA) where: Base-Base interactions energy: -50.265 where: short stacking energy: -32.767 Base-Backbone interact. energy: -0.324 local terms energy: -81.663796 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -8.567 tors. eta vs tors. theta energy: -3.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -467.455720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.455720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.455720 (E_RNA) where: Base-Base interactions energy: -336.540 where: short stacking energy: -146.449 Base-Backbone interact. energy: -1.412 local terms energy: -129.503971 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -15.877 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: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -474.917565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.917565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.917565 (E_RNA) where: Base-Base interactions energy: -343.633 where: short stacking energy: -140.987 Base-Backbone interact. energy: -0.802 local terms energy: -130.482219 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -33.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -465.296354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.296354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.296354 (E_RNA) where: Base-Base interactions energy: -337.238 where: short stacking energy: -139.206 Base-Backbone interact. energy: -0.008 local terms energy: -128.050156 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -35.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -452.669405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.669405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.669405 (E_RNA) where: Base-Base interactions energy: -319.027 where: short stacking energy: -133.639 Base-Backbone interact. energy: -0.858 local terms energy: -132.784314 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -38.008 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: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -436.664643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.664643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.664643 (E_RNA) where: Base-Base interactions energy: -302.758 where: short stacking energy: -117.931 Base-Backbone interact. energy: -1.779 local terms energy: -132.127217 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -32.774 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: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -397.107857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.107857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.107857 (E_RNA) where: Base-Base interactions energy: -274.671 where: short stacking energy: -112.708 Base-Backbone interact. energy: -1.530 local terms energy: -120.907327 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -15.307 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: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -371.712410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.712410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.712410 (E_RNA) where: Base-Base interactions energy: -248.807 where: short stacking energy: -115.612 Base-Backbone interact. energy: -0.015 local terms energy: -122.889785 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -32.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -340.523455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.523455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.523455 (E_RNA) where: Base-Base interactions energy: -224.823 where: short stacking energy: -96.964 Base-Backbone interact. energy: -0.369 local terms energy: -115.331476 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -28.917 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: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -308.361166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.361166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.361166 (E_RNA) where: Base-Base interactions energy: -201.497 where: short stacking energy: -83.174 Base-Backbone interact. energy: -0.171 local terms energy: -106.693421 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -22.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -131.678275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.678275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.678275 (E_RNA) where: Base-Base interactions energy: -49.642 where: short stacking energy: -42.281 Base-Backbone interact. energy: -0.441 local terms energy: -81.594935 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: 1.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -469.839065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.839065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.839065 (E_RNA) where: Base-Base interactions energy: -332.797 where: short stacking energy: -144.099 Base-Backbone interact. energy: -1.744 local terms energy: -135.298620 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -33.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -471.786952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.786952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.786952 (E_RNA) where: Base-Base interactions energy: -332.626 where: short stacking energy: -136.600 Base-Backbone interact. energy: -0.206 local terms energy: -138.955167 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -463.969547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.969547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.969547 (E_RNA) where: Base-Base interactions energy: -324.614 where: short stacking energy: -126.918 Base-Backbone interact. energy: -0.693 local terms energy: -138.662832 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -33.757 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: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -444.102679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.102679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.102679 (E_RNA) where: Base-Base interactions energy: -308.735 where: short stacking energy: -125.817 Base-Backbone interact. energy: -0.486 local terms energy: -134.881118 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -36.647 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: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -441.294402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.294402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.294402 (E_RNA) where: Base-Base interactions energy: -309.443 where: short stacking energy: -124.216 Base-Backbone interact. energy: -0.003 local terms energy: -131.848112 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -376.559230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.559230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.559230 (E_RNA) where: Base-Base interactions energy: -256.420 where: short stacking energy: -120.744 Base-Backbone interact. energy: -0.134 local terms energy: -120.005220 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -389.240790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.240790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.240790 (E_RNA) where: Base-Base interactions energy: -289.478 where: short stacking energy: -116.778 Base-Backbone interact. energy: -0.060 local terms energy: -99.702292 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -27.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -311.524837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.524837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.524837 (E_RNA) where: Base-Base interactions energy: -202.920 where: short stacking energy: -94.747 Base-Backbone interact. energy: -0.258 local terms energy: -108.347158 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -24.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -333.148440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.148440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.148440 (E_RNA) where: Base-Base interactions energy: -217.200 where: short stacking energy: -90.609 Base-Backbone interact. energy: -1.402 local terms energy: -114.546831 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -16.708 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: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -134.811840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.811840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.811840 (E_RNA) where: Base-Base interactions energy: -51.865 where: short stacking energy: -44.889 Base-Backbone interact. energy: 0.839 local terms energy: -83.785589 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -6.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -476.038146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.038146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.038146 (E_RNA) where: Base-Base interactions energy: -334.122 where: short stacking energy: -138.087 Base-Backbone interact. energy: -0.225 local terms energy: -141.691785 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -455.150076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.150076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.150076 (E_RNA) where: Base-Base interactions energy: -318.857 where: short stacking energy: -132.565 Base-Backbone interact. energy: -0.099 local terms energy: -136.194616 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -39.535 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: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -453.264956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.264956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.264956 (E_RNA) where: Base-Base interactions energy: -316.688 where: short stacking energy: -126.316 Base-Backbone interact. energy: -0.776 local terms energy: -135.800386 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -442.906589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.906589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.906589 (E_RNA) where: Base-Base interactions energy: -312.044 where: short stacking energy: -126.773 Base-Backbone interact. energy: -0.566 local terms energy: -130.296756 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -20.083 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: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -444.052778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.052778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.052778 (E_RNA) where: Base-Base interactions energy: -321.929 where: short stacking energy: -135.903 Base-Backbone interact. energy: -0.250 local terms energy: -121.874110 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -37.330 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: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -363.985755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.985755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.985755 (E_RNA) where: Base-Base interactions energy: -256.748 where: short stacking energy: -116.449 Base-Backbone interact. energy: -0.302 local terms energy: -106.936415 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -30.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -312.991240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.991240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.991240 (E_RNA) where: Base-Base interactions energy: -207.053 where: short stacking energy: -110.339 Base-Backbone interact. energy: -0.196 local terms energy: -105.741586 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -30.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -351.131304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.131304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.131304 (E_RNA) where: Base-Base interactions energy: -240.939 where: short stacking energy: -101.315 Base-Backbone interact. energy: -0.030 local terms energy: -110.162351 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -21.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -294.178742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.178742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.178742 (E_RNA) where: Base-Base interactions energy: -184.767 where: short stacking energy: -84.355 Base-Backbone interact. energy: -0.373 local terms energy: -109.038527 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -20.250 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: 236 Temperature: 1.350000 Total energy: -148.622255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.622255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.622255 (E_RNA) where: Base-Base interactions energy: -74.372 where: short stacking energy: -51.108 Base-Backbone interact. energy: 2.222 local terms energy: -76.472628 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -10.920 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: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -482.506198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.506198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.506198 (E_RNA) where: Base-Base interactions energy: -338.607 where: short stacking energy: -143.767 Base-Backbone interact. energy: -0.006 local terms energy: -143.893268 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -39.910 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: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -469.644505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.644505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.644505 (E_RNA) where: Base-Base interactions energy: -331.365 where: short stacking energy: -137.934 Base-Backbone interact. energy: -0.811 local terms energy: -137.468187 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -448.926815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.926815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.926815 (E_RNA) where: Base-Base interactions energy: -311.981 where: short stacking energy: -124.796 Base-Backbone interact. energy: -0.157 local terms energy: -136.788534 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -445.811860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.811860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.811860 (E_RNA) where: Base-Base interactions energy: -316.822 where: short stacking energy: -128.240 Base-Backbone interact. energy: -0.572 local terms energy: -128.417628 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -32.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -446.060077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.060077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.060077 (E_RNA) where: Base-Base interactions energy: -332.131 where: short stacking energy: -135.442 Base-Backbone interact. energy: 1.661 local terms energy: -115.589940 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -11.789 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: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -372.087716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.087716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.087716 (E_RNA) where: Base-Base interactions energy: -250.413 where: short stacking energy: -115.817 Base-Backbone interact. energy: -0.462 local terms energy: -121.212856 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -33.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -317.568598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.568598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.568598 (E_RNA) where: Base-Base interactions energy: -191.834 where: short stacking energy: -92.468 Base-Backbone interact. energy: -0.274 local terms energy: -125.459828 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -23.180 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: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -362.495156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.495156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.495156 (E_RNA) where: Base-Base interactions energy: -246.783 where: short stacking energy: -111.579 Base-Backbone interact. energy: -0.273 local terms energy: -115.439370 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -29.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -310.720499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.720499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.720499 (E_RNA) where: Base-Base interactions energy: -206.694 where: short stacking energy: -85.459 Base-Backbone interact. energy: -0.996 local terms energy: -103.030036 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -19.151 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: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -133.150676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.150676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.150676 (E_RNA) where: Base-Base interactions energy: -64.524 where: short stacking energy: -30.153 Base-Backbone interact. energy: -0.655 local terms energy: -67.971469 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -10.255 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: 4.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -487.010043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.010043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.010043 (E_RNA) where: Base-Base interactions energy: -341.175 where: short stacking energy: -137.865 Base-Backbone interact. energy: -0.395 local terms energy: -145.440624 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -473.694662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.694662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.694662 (E_RNA) where: Base-Base interactions energy: -338.655 where: short stacking energy: -142.999 Base-Backbone interact. energy: -0.002 local terms energy: -135.038083 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -39.204 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: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -455.403762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.403762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.403762 (E_RNA) where: Base-Base interactions energy: -316.925 where: short stacking energy: -127.552 Base-Backbone interact. energy: -0.104 local terms energy: -138.375039 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -448.429456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.429456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.429456 (E_RNA) where: Base-Base interactions energy: -318.346 where: short stacking energy: -127.792 Base-Backbone interact. energy: 0.393 local terms energy: -130.476617 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -445.761201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.761201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.761201 (E_RNA) where: Base-Base interactions energy: -306.415 where: short stacking energy: -124.999 Base-Backbone interact. energy: -0.007 local terms energy: -139.339085 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -374.718426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.718426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.718426 (E_RNA) where: Base-Base interactions energy: -258.715 where: short stacking energy: -118.112 Base-Backbone interact. energy: -0.788 local terms energy: -115.215516 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -28.044 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: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -352.537748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.537748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.537748 (E_RNA) where: Base-Base interactions energy: -237.087 where: short stacking energy: -107.330 Base-Backbone interact. energy: -1.242 local terms energy: -114.208475 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -25.192 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: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -304.284429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.284429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.284429 (E_RNA) where: Base-Base interactions energy: -209.266 where: short stacking energy: -105.675 Base-Backbone interact. energy: 0.071 local terms energy: -95.089096 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -22.463 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: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -309.745927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.745927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.745927 (E_RNA) where: Base-Base interactions energy: -197.043 where: short stacking energy: -86.812 Base-Backbone interact. energy: -0.085 local terms energy: -112.618540 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -21.077 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: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -200.000940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.000940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.000940 (E_RNA) where: Base-Base interactions energy: -124.059 where: short stacking energy: -67.632 Base-Backbone interact. energy: 0.176 local terms energy: -76.118065 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -5.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -473.225807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.225807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.225807 (E_RNA) where: Base-Base interactions energy: -332.907 where: short stacking energy: -134.143 Base-Backbone interact. energy: 2.526 local terms energy: -142.844997 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -21.788 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: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -469.932217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.932217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.932217 (E_RNA) where: Base-Base interactions energy: -339.413 where: short stacking energy: -139.888 Base-Backbone interact. energy: -0.048 local terms energy: -130.471661 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -452.968831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.968831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.968831 (E_RNA) where: Base-Base interactions energy: -319.584 where: short stacking energy: -128.762 Base-Backbone interact. energy: -0.003 local terms energy: -133.382440 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -463.112082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.112082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.112082 (E_RNA) where: Base-Base interactions energy: -314.492 where: short stacking energy: -126.574 Base-Backbone interact. energy: -0.422 local terms energy: -148.198073 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -39.588 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: 239 Temperature: 1.100000 Total energy: -453.965592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.965592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.965592 (E_RNA) where: Base-Base interactions energy: -318.044 where: short stacking energy: -130.693 Base-Backbone interact. energy: -0.173 local terms energy: -135.748440 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -35.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -369.515061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.515061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.515061 (E_RNA) where: Base-Base interactions energy: -247.188 where: short stacking energy: -105.326 Base-Backbone interact. energy: 0.047 local terms energy: -122.373472 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -31.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -372.989427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.989427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.989427 (E_RNA) where: Base-Base interactions energy: -248.817 where: short stacking energy: -110.860 Base-Backbone interact. energy: -0.365 local terms energy: -123.807201 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -20.378 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: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -302.821374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.821374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.821374 (E_RNA) where: Base-Base interactions energy: -209.422 where: short stacking energy: -95.656 Base-Backbone interact. energy: -1.600 local terms energy: -91.799040 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: -20.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -306.583719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.583719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.583719 (E_RNA) where: Base-Base interactions energy: -211.578 where: short stacking energy: -85.481 Base-Backbone interact. energy: 1.848 local terms energy: -96.854347 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -25.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -235.260481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.260481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.260481 (E_RNA) where: Base-Base interactions energy: -141.075 where: short stacking energy: -89.387 Base-Backbone interact. energy: -0.306 local terms energy: -93.880043 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -15.829 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: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -487.605304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.605304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.605304 (E_RNA) where: Base-Base interactions energy: -349.437 where: short stacking energy: -143.795 Base-Backbone interact. energy: -0.394 local terms energy: -137.774200 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -475.712570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.712570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.712570 (E_RNA) where: Base-Base interactions energy: -333.922 where: short stacking energy: -139.526 Base-Backbone interact. energy: -1.577 local terms energy: -140.214091 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -460.758878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.758878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.758878 (E_RNA) where: Base-Base interactions energy: -326.224 where: short stacking energy: -134.461 Base-Backbone interact. energy: -0.032 local terms energy: -134.502383 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -445.256477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.256477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.256477 (E_RNA) where: Base-Base interactions energy: -322.778 where: short stacking energy: -130.299 Base-Backbone interact. energy: -0.137 local terms energy: -122.341523 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -37.232 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: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -443.316502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.316502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.316502 (E_RNA) where: Base-Base interactions energy: -317.553 where: short stacking energy: -128.184 Base-Backbone interact. energy: -0.609 local terms energy: -125.154836 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -34.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -395.915997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.915997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.915997 (E_RNA) where: Base-Base interactions energy: -277.944 where: short stacking energy: -115.081 Base-Backbone interact. energy: -0.135 local terms energy: -117.836884 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -32.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -330.360602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.360602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.360602 (E_RNA) where: Base-Base interactions energy: -236.607 where: short stacking energy: -106.590 Base-Backbone interact. energy: -0.364 local terms energy: -93.389812 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -21.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -360.271117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.271117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.271117 (E_RNA) where: Base-Base interactions energy: -232.182 where: short stacking energy: -104.853 Base-Backbone interact. energy: -0.222 local terms energy: -127.867285 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -30.692 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: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -291.780187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.780187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.780187 (E_RNA) where: Base-Base interactions energy: -194.402 where: short stacking energy: -79.757 Base-Backbone interact. energy: -0.196 local terms energy: -97.182360 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -16.888 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: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -295.299822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.299822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.299822 (E_RNA) where: Base-Base interactions energy: -195.782 where: short stacking energy: -90.645 Base-Backbone interact. energy: -0.876 local terms energy: -98.641406 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -23.313 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: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -490.331382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.331382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.331382 (E_RNA) where: Base-Base interactions energy: -347.777 where: short stacking energy: -146.820 Base-Backbone interact. energy: -0.471 local terms energy: -142.084063 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -41.943 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: 241 Temperature: 0.950000 Total energy: -482.732476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.732476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.732476 (E_RNA) where: Base-Base interactions energy: -338.711 where: short stacking energy: -147.381 Base-Backbone interact. energy: -0.860 local terms energy: -143.161264 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -470.231240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.231240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.231240 (E_RNA) where: Base-Base interactions energy: -322.338 where: short stacking energy: -134.873 Base-Backbone interact. energy: -0.062 local terms energy: -147.830697 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -21.196 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: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -467.007447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.007447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.007447 (E_RNA) where: Base-Base interactions energy: -336.232 where: short stacking energy: -134.426 Base-Backbone interact. energy: -0.775 local terms energy: -130.000482 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -13.399 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: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -435.234315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.234315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.234315 (E_RNA) where: Base-Base interactions energy: -308.605 where: short stacking energy: -120.381 Base-Backbone interact. energy: -0.087 local terms energy: -126.542471 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -17.272 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: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -403.863471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.863471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.863471 (E_RNA) where: Base-Base interactions energy: -271.561 where: short stacking energy: -125.231 Base-Backbone interact. energy: -0.675 local terms energy: -131.627361 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -326.596914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.596914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.596914 (E_RNA) where: Base-Base interactions energy: -211.315 where: short stacking energy: -94.511 Base-Backbone interact. energy: -0.330 local terms energy: -114.952017 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -27.459 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: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -335.448249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.448249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.448249 (E_RNA) where: Base-Base interactions energy: -232.425 where: short stacking energy: -97.988 Base-Backbone interact. energy: -0.387 local terms energy: -102.635686 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -25.667 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: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -326.237911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.237911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.237911 (E_RNA) where: Base-Base interactions energy: -211.878 where: short stacking energy: -89.906 Base-Backbone interact. energy: 0.633 local terms energy: -114.992953 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -21.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -266.705240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.705240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.705240 (E_RNA) where: Base-Base interactions energy: -154.181 where: short stacking energy: -71.037 Base-Backbone interact. energy: 0.891 local terms energy: -113.415341 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -20.365 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: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -481.601919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.601919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.601919 (E_RNA) where: Base-Base interactions energy: -344.739 where: short stacking energy: -143.242 Base-Backbone interact. energy: -0.272 local terms energy: -136.590773 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -471.948219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.948219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.948219 (E_RNA) where: Base-Base interactions energy: -348.485 where: short stacking energy: -143.820 Base-Backbone interact. energy: 0.807 local terms energy: -124.269993 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -458.666075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.666075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.666075 (E_RNA) where: Base-Base interactions energy: -321.012 where: short stacking energy: -134.166 Base-Backbone interact. energy: -0.707 local terms energy: -136.947085 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -39.672 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: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -455.571003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.571003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.571003 (E_RNA) where: Base-Base interactions energy: -330.472 where: short stacking energy: -134.967 Base-Backbone interact. energy: -0.019 local terms energy: -125.080222 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -35.378 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: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -441.302159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.302159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.302159 (E_RNA) where: Base-Base interactions energy: -298.560 where: short stacking energy: -121.658 Base-Backbone interact. energy: -1.056 local terms energy: -141.685310 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -35.623 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: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -387.350258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.350258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.350258 (E_RNA) where: Base-Base interactions energy: -261.272 where: short stacking energy: -101.263 Base-Backbone interact. energy: -0.148 local terms energy: -125.930728 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -354.373761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.373761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.373761 (E_RNA) where: Base-Base interactions energy: -232.055 where: short stacking energy: -114.481 Base-Backbone interact. energy: -0.517 local terms energy: -121.801802 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -16.602 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: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -313.850452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.850452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.850452 (E_RNA) where: Base-Base interactions energy: -209.921 where: short stacking energy: -98.045 Base-Backbone interact. energy: -0.351 local terms energy: -103.578345 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -332.232567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.232567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.232567 (E_RNA) where: Base-Base interactions energy: -221.879 where: short stacking energy: -92.944 Base-Backbone interact. energy: -0.450 local terms energy: -109.903559 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -16.002 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: 242 Temperature: 1.350000 Total energy: -292.769697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.769697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.769697 (E_RNA) where: Base-Base interactions energy: -198.567 where: short stacking energy: -88.578 Base-Backbone interact. energy: -0.560 local terms energy: -93.642845 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -21.920 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: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -478.784333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.784333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.784333 (E_RNA) where: Base-Base interactions energy: -330.771 where: short stacking energy: -136.514 Base-Backbone interact. energy: -0.026 local terms energy: -147.987445 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -471.200140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.200140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.200140 (E_RNA) where: Base-Base interactions energy: -332.814 where: short stacking energy: -136.144 Base-Backbone interact. energy: 0.826 local terms energy: -139.212341 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -37.529 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: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -469.725543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.725543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.725543 (E_RNA) where: Base-Base interactions energy: -322.012 where: short stacking energy: -132.107 Base-Backbone interact. energy: -0.406 local terms energy: -147.307615 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -444.387088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.387088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.387088 (E_RNA) where: Base-Base interactions energy: -321.652 where: short stacking energy: -135.278 Base-Backbone interact. energy: -1.050 local terms energy: -121.684593 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -34.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -425.180611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.180611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.180611 (E_RNA) where: Base-Base interactions energy: -297.123 where: short stacking energy: -122.803 Base-Backbone interact. energy: -0.053 local terms energy: -128.004659 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -19.676 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: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -379.048419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.048419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.048419 (E_RNA) where: Base-Base interactions energy: -260.723 where: short stacking energy: -116.833 Base-Backbone interact. energy: -0.557 local terms energy: -117.768037 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -32.125 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: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -339.716881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.716881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.716881 (E_RNA) where: Base-Base interactions energy: -230.453 where: short stacking energy: -100.917 Base-Backbone interact. energy: -0.361 local terms energy: -108.902422 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -323.401935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.401935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.401935 (E_RNA) where: Base-Base interactions energy: -209.418 where: short stacking energy: -85.911 Base-Backbone interact. energy: -0.310 local terms energy: -113.674346 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -20.756 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: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -285.905570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.905570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.905570 (E_RNA) where: Base-Base interactions energy: -183.983 where: short stacking energy: -77.590 Base-Backbone interact. energy: -0.200 local terms energy: -101.722625 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -18.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -276.610329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.610329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.610329 (E_RNA) where: Base-Base interactions energy: -180.793 where: short stacking energy: -79.844 Base-Backbone interact. energy: 2.687 local terms energy: -98.504661 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -18.729 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: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -485.113228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.113228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.113228 (E_RNA) where: Base-Base interactions energy: -347.148 where: short stacking energy: -145.615 Base-Backbone interact. energy: -0.322 local terms energy: -137.643448 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -468.866438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.866438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.866438 (E_RNA) where: Base-Base interactions energy: -333.359 where: short stacking energy: -140.766 Base-Backbone interact. energy: -0.184 local terms energy: -135.323842 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -454.909539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.909539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.909539 (E_RNA) where: Base-Base interactions energy: -326.610 where: short stacking energy: -141.375 Base-Backbone interact. energy: -0.053 local terms energy: -128.246506 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -452.209178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.209178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.209178 (E_RNA) where: Base-Base interactions energy: -314.894 where: short stacking energy: -120.127 Base-Backbone interact. energy: -0.106 local terms energy: -137.209151 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -422.377520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.377520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.377520 (E_RNA) where: Base-Base interactions energy: -305.364 where: short stacking energy: -129.946 Base-Backbone interact. energy: -0.070 local terms energy: -116.943371 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -369.384745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.384745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.384745 (E_RNA) where: Base-Base interactions energy: -256.012 where: short stacking energy: -115.008 Base-Backbone interact. energy: 1.049 local terms energy: -114.421274 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -33.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -340.280160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.280160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.280160 (E_RNA) where: Base-Base interactions energy: -233.110 where: short stacking energy: -105.469 Base-Backbone interact. energy: -0.028 local terms energy: -107.142466 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -29.545 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: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -317.637930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.637930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.637930 (E_RNA) where: Base-Base interactions energy: -220.071 where: short stacking energy: -89.577 Base-Backbone interact. energy: -0.796 local terms energy: -96.771340 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -12.829 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: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -279.402767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.402767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.402767 (E_RNA) where: Base-Base interactions energy: -176.236 where: short stacking energy: -90.709 Base-Backbone interact. energy: -0.967 local terms energy: -102.200163 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -22.003 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: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -284.994239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.994239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.994239 (E_RNA) where: Base-Base interactions energy: -170.205 where: short stacking energy: -80.780 Base-Backbone interact. energy: -0.077 local terms energy: -114.711890 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -22.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -486.031670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.031670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.031670 (E_RNA) where: Base-Base interactions energy: -347.705 where: short stacking energy: -138.818 Base-Backbone interact. energy: -0.819 local terms energy: -137.508259 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -463.141730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.141730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.141730 (E_RNA) where: Base-Base interactions energy: -320.770 where: short stacking energy: -132.889 Base-Backbone interact. energy: -0.005 local terms energy: -142.367436 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -449.334459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.334459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.334459 (E_RNA) where: Base-Base interactions energy: -315.175 where: short stacking energy: -127.395 Base-Backbone interact. energy: -0.815 local terms energy: -133.345030 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -37.754 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: 245 Temperature: 1.050000 Total energy: -444.333793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.333793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.333793 (E_RNA) where: Base-Base interactions energy: -321.789 where: short stacking energy: -127.218 Base-Backbone interact. energy: -0.502 local terms energy: -122.042679 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -443.895217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.895217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.895217 (E_RNA) where: Base-Base interactions energy: -321.202 where: short stacking energy: -138.425 Base-Backbone interact. energy: -0.018 local terms energy: -122.675036 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -32.781 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: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -361.343322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.343322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.343322 (E_RNA) where: Base-Base interactions energy: -240.728 where: short stacking energy: -108.052 Base-Backbone interact. energy: -0.051 local terms energy: -120.564432 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -27.618 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: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -361.877538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.877538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.877538 (E_RNA) where: Base-Base interactions energy: -243.160 where: short stacking energy: -100.956 Base-Backbone interact. energy: -0.401 local terms energy: -118.316446 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -24.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -297.796978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.796978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.796978 (E_RNA) where: Base-Base interactions energy: -184.124 where: short stacking energy: -91.496 Base-Backbone interact. energy: -0.163 local terms energy: -113.510241 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -27.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -324.525934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.525934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.525934 (E_RNA) where: Base-Base interactions energy: -232.562 where: short stacking energy: -98.687 Base-Backbone interact. energy: -0.216 local terms energy: -91.748743 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -20.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -273.088168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.088168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.088168 (E_RNA) where: Base-Base interactions energy: -190.474 where: short stacking energy: -70.738 Base-Backbone interact. energy: 1.733 local terms energy: -84.347356 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -10.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -481.014226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.014226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.014226 (E_RNA) where: Base-Base interactions energy: -335.653 where: short stacking energy: -138.929 Base-Backbone interact. energy: -0.883 local terms energy: -144.478367 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -464.096623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.096623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.096623 (E_RNA) where: Base-Base interactions energy: -323.754 where: short stacking energy: -132.804 Base-Backbone interact. energy: -0.137 local terms energy: -140.205495 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -454.493248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.493248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.493248 (E_RNA) where: Base-Base interactions energy: -315.564 where: short stacking energy: -134.880 Base-Backbone interact. energy: -0.432 local terms energy: -138.497012 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -433.531239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.531239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.531239 (E_RNA) where: Base-Base interactions energy: -311.619 where: short stacking energy: -127.340 Base-Backbone interact. energy: -0.737 local terms energy: -121.174944 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -27.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -438.602750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.602750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.602750 (E_RNA) where: Base-Base interactions energy: -308.748 where: short stacking energy: -131.564 Base-Backbone interact. energy: -0.096 local terms energy: -129.759111 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -36.578 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: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -368.277807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.277807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.277807 (E_RNA) where: Base-Base interactions energy: -243.787 where: short stacking energy: -103.494 Base-Backbone interact. energy: -0.179 local terms energy: -124.311271 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -26.728 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: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -371.358203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.358203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.358203 (E_RNA) where: Base-Base interactions energy: -249.297 where: short stacking energy: -109.803 Base-Backbone interact. energy: -0.457 local terms energy: -121.604330 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -28.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -304.780592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.780592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.780592 (E_RNA) where: Base-Base interactions energy: -200.938 where: short stacking energy: -102.746 Base-Backbone interact. energy: -0.365 local terms energy: -103.477917 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -30.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -333.922563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.922563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.922563 (E_RNA) where: Base-Base interactions energy: -228.932 where: short stacking energy: -95.302 Base-Backbone interact. energy: -0.260 local terms energy: -104.730183 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -24.715 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: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -288.221856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.221856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.221856 (E_RNA) where: Base-Base interactions energy: -197.889 where: short stacking energy: -84.058 Base-Backbone interact. energy: 0.318 local terms energy: -90.650549 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -13.380 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: 247 Temperature: 0.900000 Total energy: -481.290920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.290920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.290920 (E_RNA) where: Base-Base interactions energy: -350.980 where: short stacking energy: -142.116 Base-Backbone interact. energy: -0.185 local terms energy: -130.125946 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -480.906393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.906393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.906393 (E_RNA) where: Base-Base interactions energy: -338.840 where: short stacking energy: -149.036 Base-Backbone interact. energy: -0.000 local terms energy: -142.066016 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -21.038 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: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -470.157764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.157764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.157764 (E_RNA) where: Base-Base interactions energy: -337.867 where: short stacking energy: -141.062 Base-Backbone interact. energy: -0.018 local terms energy: -132.271889 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -447.883675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.883675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.883675 (E_RNA) where: Base-Base interactions energy: -318.212 where: short stacking energy: -130.835 Base-Backbone interact. energy: -0.322 local terms energy: -129.349652 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -435.074042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.074042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.074042 (E_RNA) where: Base-Base interactions energy: -310.813 where: short stacking energy: -124.839 Base-Backbone interact. energy: -0.581 local terms energy: -123.680152 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -30.774 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: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -396.072966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.072966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.072966 (E_RNA) where: Base-Base interactions energy: -259.064 where: short stacking energy: -129.244 Base-Backbone interact. energy: -0.626 local terms energy: -136.383275 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -38.748 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: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -365.055086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.055086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.055086 (E_RNA) where: Base-Base interactions energy: -251.066 where: short stacking energy: -110.419 Base-Backbone interact. energy: -0.131 local terms energy: -113.857871 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -31.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -349.281117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.281117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.281117 (E_RNA) where: Base-Base interactions energy: -232.177 where: short stacking energy: -104.416 Base-Backbone interact. energy: -0.047 local terms energy: -117.056973 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -26.996 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: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -280.198456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.198456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.198456 (E_RNA) where: Base-Base interactions energy: -184.250 where: short stacking energy: -85.002 Base-Backbone interact. energy: -0.448 local terms energy: -95.501174 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -18.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -282.379300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.379300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.379300 (E_RNA) where: Base-Base interactions energy: -193.721 where: short stacking energy: -79.617 Base-Backbone interact. energy: 0.383 local terms energy: -89.040580 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -15.581 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: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -476.438644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.438644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.438644 (E_RNA) where: Base-Base interactions energy: -328.809 where: short stacking energy: -141.172 Base-Backbone interact. energy: -0.101 local terms energy: -147.528914 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -481.657426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.657426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.657426 (E_RNA) where: Base-Base interactions energy: -348.051 where: short stacking energy: -144.458 Base-Backbone interact. energy: -0.323 local terms energy: -133.283068 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -435.355956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.355956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.355956 (E_RNA) where: Base-Base interactions energy: -315.254 where: short stacking energy: -126.766 Base-Backbone interact. energy: -0.246 local terms energy: -119.856496 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -31.903 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: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -458.497808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.497808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.497808 (E_RNA) where: Base-Base interactions energy: -324.310 where: short stacking energy: -138.578 Base-Backbone interact. energy: -0.446 local terms energy: -133.742298 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -446.484780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.484780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.484780 (E_RNA) where: Base-Base interactions energy: -323.124 where: short stacking energy: -124.842 Base-Backbone interact. energy: -0.113 local terms energy: -123.247143 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -398.960611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.960611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.960611 (E_RNA) where: Base-Base interactions energy: -278.278 where: short stacking energy: -119.520 Base-Backbone interact. energy: 0.076 local terms energy: -120.757697 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -366.315602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.315602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.315602 (E_RNA) where: Base-Base interactions energy: -251.973 where: short stacking energy: -121.654 Base-Backbone interact. energy: -0.065 local terms energy: -114.276800 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -31.167 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: 248 Temperature: 1.250000 Total energy: -359.745791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.745791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.745791 (E_RNA) where: Base-Base interactions energy: -241.897 where: short stacking energy: -105.785 Base-Backbone interact. energy: -0.954 local terms energy: -116.895326 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -28.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -292.290479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.290479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.290479 (E_RNA) where: Base-Base interactions energy: -187.748 where: short stacking energy: -84.438 Base-Backbone interact. energy: 0.879 local terms energy: -105.420952 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -14.495 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: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -264.702129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.702129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.702129 (E_RNA) where: Base-Base interactions energy: -184.914 where: short stacking energy: -83.340 Base-Backbone interact. energy: -0.553 local terms energy: -79.235664 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: 2.862 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -476.685019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.685019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.685019 (E_RNA) where: Base-Base interactions energy: -339.039 where: short stacking energy: -144.139 Base-Backbone interact. energy: -0.672 local terms energy: -136.973583 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -16.296 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: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -468.619022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.619022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.619022 (E_RNA) where: Base-Base interactions energy: -329.760 where: short stacking energy: -136.097 Base-Backbone interact. energy: -0.003 local terms energy: -138.855634 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -449.274470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.274470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.274470 (E_RNA) where: Base-Base interactions energy: -314.848 where: short stacking energy: -135.659 Base-Backbone interact. energy: -0.759 local terms energy: -133.667573 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -36.423 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: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -466.314582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.314582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.314582 (E_RNA) where: Base-Base interactions energy: -331.030 where: short stacking energy: -133.698 Base-Backbone interact. energy: -0.050 local terms energy: -135.233741 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -443.086177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.086177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.086177 (E_RNA) where: Base-Base interactions energy: -310.759 where: short stacking energy: -132.416 Base-Backbone interact. energy: -0.722 local terms energy: -131.605636 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -386.934936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.934936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.934936 (E_RNA) where: Base-Base interactions energy: -255.253 where: short stacking energy: -105.620 Base-Backbone interact. energy: -0.111 local terms energy: -131.570601 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -353.606049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.606049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.606049 (E_RNA) where: Base-Base interactions energy: -246.927 where: short stacking energy: -104.086 Base-Backbone interact. energy: -0.243 local terms energy: -106.435893 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -14.059 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -25.584 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: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -356.580194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.580194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.580194 (E_RNA) where: Base-Base interactions energy: -245.561 where: short stacking energy: -104.452 Base-Backbone interact. energy: -0.042 local terms energy: -110.977413 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -30.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -311.566863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.566863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.566863 (E_RNA) where: Base-Base interactions energy: -200.061 where: short stacking energy: -102.603 Base-Backbone interact. energy: -0.356 local terms energy: -111.150167 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -26.425 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: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -253.080365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.080365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.080365 (E_RNA) where: Base-Base interactions energy: -151.852 where: short stacking energy: -63.748 Base-Backbone interact. energy: 0.207 local terms energy: -101.434733 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -11.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -464.701408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.701408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.701408 (E_RNA) where: Base-Base interactions energy: -315.582 where: short stacking energy: -142.461 Base-Backbone interact. energy: -0.344 local terms energy: -148.774655 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -461.153306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.153306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.153306 (E_RNA) where: Base-Base interactions energy: -323.493 where: short stacking energy: -138.323 Base-Backbone interact. energy: -0.593 local terms energy: -137.066583 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -457.657566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.657566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.657566 (E_RNA) where: Base-Base interactions energy: -314.326 where: short stacking energy: -129.217 Base-Backbone interact. energy: 0.490 local terms energy: -143.821061 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -39.919 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: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -448.096340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.096340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.096340 (E_RNA) where: Base-Base interactions energy: -314.056 where: short stacking energy: -132.354 Base-Backbone interact. energy: 0.506 local terms energy: -134.546410 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -448.202391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.202391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.202391 (E_RNA) where: Base-Base interactions energy: -320.881 where: short stacking energy: -134.345 Base-Backbone interact. energy: -0.149 local terms energy: -127.171984 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -378.369779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.369779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.369779 (E_RNA) where: Base-Base interactions energy: -263.947 where: short stacking energy: -103.680 Base-Backbone interact. energy: -0.613 local terms energy: -113.809033 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -27.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -351.920175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.920175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.920175 (E_RNA) where: Base-Base interactions energy: -242.980 where: short stacking energy: -98.536 Base-Backbone interact. energy: -0.253 local terms energy: -108.686623 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -21.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -360.207907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.207907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.207907 (E_RNA) where: Base-Base interactions energy: -249.038 where: short stacking energy: -111.810 Base-Backbone interact. energy: 0.192 local terms energy: -111.361703 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -31.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -285.200085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.200085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.200085 (E_RNA) where: Base-Base interactions energy: -179.818 where: short stacking energy: -77.570 Base-Backbone interact. energy: -0.729 local terms energy: -104.653127 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -14.814 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: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -235.055200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.055200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.055200 (E_RNA) where: Base-Base interactions energy: -148.003 where: short stacking energy: -68.132 Base-Backbone interact. energy: -0.277 local terms energy: -86.775425 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -10.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -469.658647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.658647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.658647 (E_RNA) where: Base-Base interactions energy: -323.889 where: short stacking energy: -137.761 Base-Backbone interact. energy: -0.282 local terms energy: -145.487054 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -463.780047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.780047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.780047 (E_RNA) where: Base-Base interactions energy: -324.174 where: short stacking energy: -131.712 Base-Backbone interact. energy: -0.996 local terms energy: -138.610298 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -460.890605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.890605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.890605 (E_RNA) where: Base-Base interactions energy: -334.877 where: short stacking energy: -138.092 Base-Backbone interact. energy: -0.014 local terms energy: -125.999938 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -446.215312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.215312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.215312 (E_RNA) where: Base-Base interactions energy: -318.657 where: short stacking energy: -132.507 Base-Backbone interact. energy: -0.006 local terms energy: -127.552429 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -440.767109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.767109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.767109 (E_RNA) where: Base-Base interactions energy: -313.236 where: short stacking energy: -128.487 Base-Backbone interact. energy: -0.207 local terms energy: -127.323924 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -17.241 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: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -362.939122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.939122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.939122 (E_RNA) where: Base-Base interactions energy: -247.020 where: short stacking energy: -106.142 Base-Backbone interact. energy: -1.121 local terms energy: -114.798536 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -15.022 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: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -387.325770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.325770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.325770 (E_RNA) where: Base-Base interactions energy: -282.003 where: short stacking energy: -110.508 Base-Backbone interact. energy: -0.667 local terms energy: -104.655622 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -28.468 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: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -366.894518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.894518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.894518 (E_RNA) where: Base-Base interactions energy: -251.152 where: short stacking energy: -111.358 Base-Backbone interact. energy: 0.906 local terms energy: -116.648563 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -29.746 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: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -283.706797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.706797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.706797 (E_RNA) where: Base-Base interactions energy: -180.065 where: short stacking energy: -70.894 Base-Backbone interact. energy: -0.201 local terms energy: -103.440082 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -6.506 tors. eta vs tors. theta energy: -19.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -234.753614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.753614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.753614 (E_RNA) where: Base-Base interactions energy: -150.473 where: short stacking energy: -64.444 Base-Backbone interact. energy: 0.819 local terms energy: -85.099008 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -6.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -478.470314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.470314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.470314 (E_RNA) where: Base-Base interactions energy: -335.740 where: short stacking energy: -143.389 Base-Backbone interact. energy: -0.699 local terms energy: -142.031050 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -42.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -462.195451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.195451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.195451 (E_RNA) where: Base-Base interactions energy: -324.174 where: short stacking energy: -127.893 Base-Backbone interact. energy: -0.048 local terms energy: -137.973697 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -450.870997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.870997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.870997 (E_RNA) where: Base-Base interactions energy: -322.270 where: short stacking energy: -127.552 Base-Backbone interact. energy: -1.246 local terms energy: -127.354770 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -30.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -454.983723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.983723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.983723 (E_RNA) where: Base-Base interactions energy: -328.671 where: short stacking energy: -141.766 Base-Backbone interact. energy: -0.225 local terms energy: -126.087554 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -14.459 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: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -436.200051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.200051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.200051 (E_RNA) where: Base-Base interactions energy: -299.759 where: short stacking energy: -113.219 Base-Backbone interact. energy: -0.368 local terms energy: -136.072910 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -38.953 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: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -361.858478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.858478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.858478 (E_RNA) where: Base-Base interactions energy: -243.436 where: short stacking energy: -106.631 Base-Backbone interact. energy: 1.646 local terms energy: -120.068103 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -28.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -385.626808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.626808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.626808 (E_RNA) where: Base-Base interactions energy: -272.436 where: short stacking energy: -108.805 Base-Backbone interact. energy: 1.660 local terms energy: -114.850647 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -23.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -362.158258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.158258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.158258 (E_RNA) where: Base-Base interactions energy: -252.538 where: short stacking energy: -106.648 Base-Backbone interact. energy: -0.423 local terms energy: -109.197210 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -24.463 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: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -282.919378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.919378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.919378 (E_RNA) where: Base-Base interactions energy: -182.500 where: short stacking energy: -86.145 Base-Backbone interact. energy: 0.631 local terms energy: -101.050901 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -20.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -239.474827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.474827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.474827 (E_RNA) where: Base-Base interactions energy: -146.834 where: short stacking energy: -71.895 Base-Backbone interact. energy: -0.132 local terms energy: -92.509152 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -12.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -477.193238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.193238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.193238 (E_RNA) where: Base-Base interactions energy: -333.115 where: short stacking energy: -140.468 Base-Backbone interact. energy: -0.049 local terms energy: -144.029293 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -468.634977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.634977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.634977 (E_RNA) where: Base-Base interactions energy: -335.335 where: short stacking energy: -138.999 Base-Backbone interact. energy: -0.520 local terms energy: -132.779452 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -21.323 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: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -444.414689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.414689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.414689 (E_RNA) where: Base-Base interactions energy: -324.993 where: short stacking energy: -130.211 Base-Backbone interact. energy: -0.399 local terms energy: -119.022479 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -19.080 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: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -452.317986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.317986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.317986 (E_RNA) where: Base-Base interactions energy: -321.437 where: short stacking energy: -136.466 Base-Backbone interact. energy: -0.749 local terms energy: -130.132297 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -436.569095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.569095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.569095 (E_RNA) where: Base-Base interactions energy: -300.985 where: short stacking energy: -115.792 Base-Backbone interact. energy: -0.323 local terms energy: -135.260830 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -37.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -377.504839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.504839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.504839 (E_RNA) where: Base-Base interactions energy: -264.577 where: short stacking energy: -107.488 Base-Backbone interact. energy: -0.771 local terms energy: -112.157341 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -26.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -359.963172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.963172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.963172 (E_RNA) where: Base-Base interactions energy: -245.395 where: short stacking energy: -101.654 Base-Backbone interact. energy: -0.046 local terms energy: -114.521708 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -29.191 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: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -356.641321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.641321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.641321 (E_RNA) where: Base-Base interactions energy: -245.938 where: short stacking energy: -93.536 Base-Backbone interact. energy: -0.438 local terms energy: -110.265377 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -24.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -300.772573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.772573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.772573 (E_RNA) where: Base-Base interactions energy: -204.214 where: short stacking energy: -92.216 Base-Backbone interact. energy: -0.532 local terms energy: -96.025772 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -20.363 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: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -240.073572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.073572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.073572 (E_RNA) where: Base-Base interactions energy: -140.346 where: short stacking energy: -67.701 Base-Backbone interact. energy: -0.196 local terms energy: -99.531414 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -10.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -483.393004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.393004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.393004 (E_RNA) where: Base-Base interactions energy: -337.091 where: short stacking energy: -146.250 Base-Backbone interact. energy: -0.008 local terms energy: -146.294351 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -21.331 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: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -455.867712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.867712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.867712 (E_RNA) where: Base-Base interactions energy: -320.588 where: short stacking energy: -130.420 Base-Backbone interact. energy: 0.868 local terms energy: -136.148095 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -38.512 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: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -461.321690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.321690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.321690 (E_RNA) where: Base-Base interactions energy: -316.047 where: short stacking energy: -132.771 Base-Backbone interact. energy: -0.181 local terms energy: -145.093296 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -451.556037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.556037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.556037 (E_RNA) where: Base-Base interactions energy: -319.771 where: short stacking energy: -136.186 Base-Backbone interact. energy: -0.058 local terms energy: -131.726907 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -402.568595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.568595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.568595 (E_RNA) where: Base-Base interactions energy: -287.678 where: short stacking energy: -104.220 Base-Backbone interact. energy: -0.618 local terms energy: -114.272992 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -28.517 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: 254 Temperature: 1.150000 Total energy: -448.684880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.684880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.684880 (E_RNA) where: Base-Base interactions energy: -312.345 where: short stacking energy: -129.330 Base-Backbone interact. energy: -0.225 local terms energy: -136.115323 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -361.806064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.806064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.806064 (E_RNA) where: Base-Base interactions energy: -247.815 where: short stacking energy: -116.618 Base-Backbone interact. energy: 0.049 local terms energy: -114.040425 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -31.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -357.915153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.915153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.915153 (E_RNA) where: Base-Base interactions energy: -233.663 where: short stacking energy: -92.500 Base-Backbone interact. energy: -0.161 local terms energy: -124.091438 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -29.088 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: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -291.236667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.236667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.236667 (E_RNA) where: Base-Base interactions energy: -194.930 where: short stacking energy: -93.553 Base-Backbone interact. energy: 1.359 local terms energy: -97.665399 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -17.903 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: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -262.067784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.067784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.067784 (E_RNA) where: Base-Base interactions energy: -177.219 where: short stacking energy: -79.731 Base-Backbone interact. energy: 0.019 local terms energy: -84.867858 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -5.634 tors. eta vs tors. theta energy: -12.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -490.587298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.587298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.587298 (E_RNA) where: Base-Base interactions energy: -352.072 where: short stacking energy: -143.303 Base-Backbone interact. energy: -0.295 local terms energy: -138.220438 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -40.257 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: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -472.319475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.319475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.319475 (E_RNA) where: Base-Base interactions energy: -338.467 where: short stacking energy: -140.025 Base-Backbone interact. energy: -0.295 local terms energy: -133.557407 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -468.918685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.918685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.918685 (E_RNA) where: Base-Base interactions energy: -330.404 where: short stacking energy: -134.979 Base-Backbone interact. energy: -1.525 local terms energy: -136.990046 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -451.463886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.463886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.463886 (E_RNA) where: Base-Base interactions energy: -317.616 where: short stacking energy: -135.620 Base-Backbone interact. energy: -0.069 local terms energy: -133.778636 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -21.953 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: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -411.117008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.117008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.117008 (E_RNA) where: Base-Base interactions energy: -285.352 where: short stacking energy: -123.261 Base-Backbone interact. energy: -0.069 local terms energy: -125.696302 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -433.587464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.587464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.587464 (E_RNA) where: Base-Base interactions energy: -312.463 where: short stacking energy: -120.767 Base-Backbone interact. energy: -0.021 local terms energy: -121.103193 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -355.054450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.054450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.054450 (E_RNA) where: Base-Base interactions energy: -243.419 where: short stacking energy: -99.666 Base-Backbone interact. energy: -0.274 local terms energy: -111.361796 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -360.495086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.495086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.495086 (E_RNA) where: Base-Base interactions energy: -235.484 where: short stacking energy: -102.547 Base-Backbone interact. energy: -0.115 local terms energy: -124.896505 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -31.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -291.042229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.042229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.042229 (E_RNA) where: Base-Base interactions energy: -188.224 where: short stacking energy: -74.331 Base-Backbone interact. energy: 0.895 local terms energy: -103.712926 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -24.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -263.683176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.683176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.683176 (E_RNA) where: Base-Base interactions energy: -170.036 where: short stacking energy: -69.829 Base-Backbone interact. energy: -0.174 local terms energy: -93.474077 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -14.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -479.698165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.698165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.698165 (E_RNA) where: Base-Base interactions energy: -337.347 where: short stacking energy: -138.356 Base-Backbone interact. energy: -0.176 local terms energy: -142.175143 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -455.765275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.765275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.765275 (E_RNA) where: Base-Base interactions energy: -324.993 where: short stacking energy: -132.461 Base-Backbone interact. energy: -0.050 local terms energy: -130.721995 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -35.321 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: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -475.785208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.785208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.785208 (E_RNA) where: Base-Base interactions energy: -341.592 where: short stacking energy: -132.920 Base-Backbone interact. energy: 0.206 local terms energy: -134.398294 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -459.155560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.155560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.155560 (E_RNA) where: Base-Base interactions energy: -317.407 where: short stacking energy: -131.756 Base-Backbone interact. energy: -0.296 local terms energy: -141.452435 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -439.489834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.489834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.489834 (E_RNA) where: Base-Base interactions energy: -303.065 where: short stacking energy: -129.555 Base-Backbone interact. energy: -0.677 local terms energy: -135.748015 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -38.381 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: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -400.382294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.382294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.382294 (E_RNA) where: Base-Base interactions energy: -268.043 where: short stacking energy: -113.720 Base-Backbone interact. energy: -0.816 local terms energy: -131.523076 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -30.058 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: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -356.754486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.754486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.754486 (E_RNA) where: Base-Base interactions energy: -242.972 where: short stacking energy: -106.762 Base-Backbone interact. energy: -0.127 local terms energy: -113.655795 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -23.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -356.635674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.635674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.635674 (E_RNA) where: Base-Base interactions energy: -254.980 where: short stacking energy: -103.608 Base-Backbone interact. energy: -0.262 local terms energy: -101.393769 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -24.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -296.084582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.084582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.084582 (E_RNA) where: Base-Base interactions energy: -194.424 where: short stacking energy: -84.879 Base-Backbone interact. energy: -0.467 local terms energy: -101.192788 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -21.203 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: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -266.581130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.581130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.581130 (E_RNA) where: Base-Base interactions energy: -171.630 where: short stacking energy: -81.230 Base-Backbone interact. energy: 0.812 local terms energy: -95.763304 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -12.921 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: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -467.285088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.285088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.285088 (E_RNA) where: Base-Base interactions energy: -338.749 where: short stacking energy: -136.602 Base-Backbone interact. energy: -0.043 local terms energy: -128.493558 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -472.868957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.868957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.868957 (E_RNA) where: Base-Base interactions energy: -326.332 where: short stacking energy: -130.587 Base-Backbone interact. energy: -0.400 local terms energy: -146.137631 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -451.023571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.023571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.023571 (E_RNA) where: Base-Base interactions energy: -317.224 where: short stacking energy: -129.815 Base-Backbone interact. energy: -0.978 local terms energy: -132.821266 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -20.019 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: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -447.951712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.951712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.951712 (E_RNA) where: Base-Base interactions energy: -312.365 where: short stacking energy: -124.329 Base-Backbone interact. energy: 2.273 local terms energy: -137.859328 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -441.084128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.084128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.084128 (E_RNA) where: Base-Base interactions energy: -313.943 where: short stacking energy: -136.804 Base-Backbone interact. energy: -0.118 local terms energy: -127.024065 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -36.383 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: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -395.926162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.926162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.926162 (E_RNA) where: Base-Base interactions energy: -283.501 where: short stacking energy: -117.240 Base-Backbone interact. energy: -0.560 local terms energy: -111.865276 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -24.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -360.596874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.596874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.596874 (E_RNA) where: Base-Base interactions energy: -246.216 where: short stacking energy: -109.887 Base-Backbone interact. energy: -0.222 local terms energy: -114.159521 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -24.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -367.433185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.433185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.433185 (E_RNA) where: Base-Base interactions energy: -245.063 where: short stacking energy: -105.393 Base-Backbone interact. energy: -0.257 local terms energy: -122.113076 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -296.286743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.286743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.286743 (E_RNA) where: Base-Base interactions energy: -170.916 where: short stacking energy: -76.009 Base-Backbone interact. energy: -0.706 local terms energy: -124.664660 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -23.751 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: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -260.982360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.982360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.982360 (E_RNA) where: Base-Base interactions energy: -166.347 where: short stacking energy: -76.380 Base-Backbone interact. energy: -0.559 local terms energy: -94.076008 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -21.193 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: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -466.286984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.286984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.286984 (E_RNA) where: Base-Base interactions energy: -319.533 where: short stacking energy: -132.586 Base-Backbone interact. energy: -0.478 local terms energy: -146.276564 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -478.961389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.961389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.961389 (E_RNA) where: Base-Base interactions energy: -343.236 where: short stacking energy: -134.768 Base-Backbone interact. energy: -0.192 local terms energy: -135.533366 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -34.520 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: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -471.145642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.145642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.145642 (E_RNA) where: Base-Base interactions energy: -324.631 where: short stacking energy: -135.459 Base-Backbone interact. energy: -0.067 local terms energy: -146.448219 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -443.132571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.132571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.132571 (E_RNA) where: Base-Base interactions energy: -309.159 where: short stacking energy: -125.689 Base-Backbone interact. energy: -0.104 local terms energy: -133.869417 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -15.733 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: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -442.847616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.847616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.847616 (E_RNA) where: Base-Base interactions energy: -310.469 where: short stacking energy: -132.106 Base-Backbone interact. energy: -0.106 local terms energy: -132.272535 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -21.852 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: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -455.926247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.926247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.926247 (E_RNA) where: Base-Base interactions energy: -311.767 where: short stacking energy: -126.844 Base-Backbone interact. energy: 0.495 local terms energy: -144.654728 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -21.775 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: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -369.084235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.084235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.084235 (E_RNA) where: Base-Base interactions energy: -241.442 where: short stacking energy: -111.951 Base-Backbone interact. energy: -0.260 local terms energy: -127.381637 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -348.299652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.299652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.299652 (E_RNA) where: Base-Base interactions energy: -232.148 where: short stacking energy: -102.388 Base-Backbone interact. energy: -0.372 local terms energy: -115.779127 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -25.546 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: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -266.391301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.391301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.391301 (E_RNA) where: Base-Base interactions energy: -154.679 where: short stacking energy: -72.743 Base-Backbone interact. energy: -0.440 local terms energy: -111.272096 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -20.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -223.916689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.916689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.916689 (E_RNA) where: Base-Base interactions energy: -138.772 where: short stacking energy: -64.299 Base-Backbone interact. energy: 0.375 local terms energy: -85.520510 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -9.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -462.840449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.840449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.840449 (E_RNA) where: Base-Base interactions energy: -321.733 where: short stacking energy: -131.645 Base-Backbone interact. energy: -0.565 local terms energy: -140.543174 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -475.081542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.081542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.081542 (E_RNA) where: Base-Base interactions energy: -343.713 where: short stacking energy: -141.105 Base-Backbone interact. energy: -0.996 local terms energy: -130.372278 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -457.652149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.652149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.652149 (E_RNA) where: Base-Base interactions energy: -326.784 where: short stacking energy: -131.714 Base-Backbone interact. energy: -0.023 local terms energy: -130.845037 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -450.226496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.226496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.226496 (E_RNA) where: Base-Base interactions energy: -321.070 where: short stacking energy: -131.378 Base-Backbone interact. energy: -0.224 local terms energy: -128.932494 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -16.071 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: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -431.189738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.189738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.189738 (E_RNA) where: Base-Base interactions energy: -310.785 where: short stacking energy: -132.980 Base-Backbone interact. energy: -0.003 local terms energy: -120.401851 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -441.340009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.340009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.340009 (E_RNA) where: Base-Base interactions energy: -309.365 where: short stacking energy: -127.531 Base-Backbone interact. energy: -1.607 local terms energy: -130.368462 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -18.177 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: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -356.981899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.981899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.981899 (E_RNA) where: Base-Base interactions energy: -238.254 where: short stacking energy: -99.165 Base-Backbone interact. energy: -0.412 local terms energy: -118.315656 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -23.302 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: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -354.315131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.315131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.315131 (E_RNA) where: Base-Base interactions energy: -241.426 where: short stacking energy: -108.780 Base-Backbone interact. energy: -0.088 local terms energy: -112.801233 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -32.558 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: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -260.597578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.597578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.597578 (E_RNA) where: Base-Base interactions energy: -159.460 where: short stacking energy: -80.483 Base-Backbone interact. energy: 0.167 local terms energy: -101.304474 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -22.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -245.847804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.847804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.847804 (E_RNA) where: Base-Base interactions energy: -144.452 where: short stacking energy: -61.863 Base-Backbone interact. energy: 0.984 local terms energy: -102.379845 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -15.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -467.930137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.930137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.930137 (E_RNA) where: Base-Base interactions energy: -327.930 where: short stacking energy: -145.121 Base-Backbone interact. energy: -0.242 local terms energy: -139.758302 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -20.031 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: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -466.978737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.978737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.978737 (E_RNA) where: Base-Base interactions energy: -334.666 where: short stacking energy: -131.127 Base-Backbone interact. energy: -0.721 local terms energy: -131.591988 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -36.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -461.488982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.488982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.488982 (E_RNA) where: Base-Base interactions energy: -324.612 where: short stacking energy: -135.214 Base-Backbone interact. energy: -0.040 local terms energy: -136.837424 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -457.348952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.348952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.348952 (E_RNA) where: Base-Base interactions energy: -328.233 where: short stacking energy: -133.479 Base-Backbone interact. energy: -0.175 local terms energy: -128.941205 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -34.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -445.735588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.735588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.735588 (E_RNA) where: Base-Base interactions energy: -319.747 where: short stacking energy: -133.203 Base-Backbone interact. energy: -0.002 local terms energy: -125.987136 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -16.063 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: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -428.935898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.935898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.935898 (E_RNA) where: Base-Base interactions energy: -304.041 where: short stacking energy: -134.912 Base-Backbone interact. energy: -0.026 local terms energy: -124.868738 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -361.230457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.230457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.230457 (E_RNA) where: Base-Base interactions energy: -244.805 where: short stacking energy: -105.497 Base-Backbone interact. energy: 0.010 local terms energy: -116.435262 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -23.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -326.602869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.602869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.602869 (E_RNA) where: Base-Base interactions energy: -224.212 where: short stacking energy: -86.705 Base-Backbone interact. energy: -2.139 local terms energy: -100.251642 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -23.766 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: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -268.580900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.580900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.580900 (E_RNA) where: Base-Base interactions energy: -173.270 where: short stacking energy: -83.516 Base-Backbone interact. energy: -0.221 local terms energy: -95.089958 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -21.680 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: 260 Temperature: 1.350000 Total energy: -244.734577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.734577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.734577 (E_RNA) where: Base-Base interactions energy: -155.735 where: short stacking energy: -76.576 Base-Backbone interact. energy: -0.714 local terms energy: -88.286415 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -14.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -473.964112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.964112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.964112 (E_RNA) where: Base-Base interactions energy: -322.107 where: short stacking energy: -133.567 Base-Backbone interact. energy: -1.028 local terms energy: -150.829337 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -473.692642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.692642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.692642 (E_RNA) where: Base-Base interactions energy: -352.454 where: short stacking energy: -141.137 Base-Backbone interact. energy: -0.202 local terms energy: -121.037044 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -457.148205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.148205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.148205 (E_RNA) where: Base-Base interactions energy: -328.605 where: short stacking energy: -136.885 Base-Backbone interact. energy: -0.048 local terms energy: -128.495284 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -452.722779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.722779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.722779 (E_RNA) where: Base-Base interactions energy: -329.639 where: short stacking energy: -136.004 Base-Backbone interact. energy: 0.795 local terms energy: -123.879665 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -441.047052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.047052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.047052 (E_RNA) where: Base-Base interactions energy: -313.563 where: short stacking energy: -135.262 Base-Backbone interact. energy: -0.058 local terms energy: -127.425868 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -422.689220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.689220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.689220 (E_RNA) where: Base-Base interactions energy: -304.979 where: short stacking energy: -124.218 Base-Backbone interact. energy: -0.592 local terms energy: -117.117966 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -13.618 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: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -380.997272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.997272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.997272 (E_RNA) where: Base-Base interactions energy: -258.326 where: short stacking energy: -112.792 Base-Backbone interact. energy: -0.170 local terms energy: -122.500654 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -27.684 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: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -274.865097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.865097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.865097 (E_RNA) where: Base-Base interactions energy: -164.390 where: short stacking energy: -72.201 Base-Backbone interact. energy: -0.264 local terms energy: -110.211120 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -21.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -345.327292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.327292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.327292 (E_RNA) where: Base-Base interactions energy: -227.544 where: short stacking energy: -99.057 Base-Backbone interact. energy: -0.300 local terms energy: -117.482440 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -215.753507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.753507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.753507 (E_RNA) where: Base-Base interactions energy: -123.458 where: short stacking energy: -62.312 Base-Backbone interact. energy: -0.533 local terms energy: -91.762028 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -13.737 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: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -474.328764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.328764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.328764 (E_RNA) where: Base-Base interactions energy: -331.277 where: short stacking energy: -136.560 Base-Backbone interact. energy: -0.101 local terms energy: -142.950725 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -33.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -481.172794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.172794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.172794 (E_RNA) where: Base-Base interactions energy: -338.371 where: short stacking energy: -146.070 Base-Backbone interact. energy: -0.066 local terms energy: -142.735340 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -465.940378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.940378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.940378 (E_RNA) where: Base-Base interactions energy: -323.972 where: short stacking energy: -132.472 Base-Backbone interact. energy: 0.080 local terms energy: -142.048226 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -40.479 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: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -434.411385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.411385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.411385 (E_RNA) where: Base-Base interactions energy: -309.061 where: short stacking energy: -131.544 Base-Backbone interact. energy: -2.739 local terms energy: -122.611684 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -431.593485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.593485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.593485 (E_RNA) where: Base-Base interactions energy: -302.287 where: short stacking energy: -117.533 Base-Backbone interact. energy: -0.198 local terms energy: -129.108772 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -34.322 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: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -442.851698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.851698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.851698 (E_RNA) where: Base-Base interactions energy: -311.198 where: short stacking energy: -129.817 Base-Backbone interact. energy: -0.219 local terms energy: -131.435008 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -324.924920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.924920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.924920 (E_RNA) where: Base-Base interactions energy: -209.981 where: short stacking energy: -91.272 Base-Backbone interact. energy: -0.419 local terms energy: -114.525202 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -23.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -350.473694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.473694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.473694 (E_RNA) where: Base-Base interactions energy: -228.816 where: short stacking energy: -94.820 Base-Backbone interact. energy: -0.727 local terms energy: -120.930685 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -26.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -343.005771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.005771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.005771 (E_RNA) where: Base-Base interactions energy: -234.882 where: short stacking energy: -101.762 Base-Backbone interact. energy: 0.324 local terms energy: -108.447817 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -21.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -204.231817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.231817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.231817 (E_RNA) where: Base-Base interactions energy: -123.592 where: short stacking energy: -60.719 Base-Backbone interact. energy: -0.100 local terms energy: -80.539229 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -11.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -473.373012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.373012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.373012 (E_RNA) where: Base-Base interactions energy: -333.022 where: short stacking energy: -139.167 Base-Backbone interact. energy: -0.310 local terms energy: -140.041534 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -476.173321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.173321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.173321 (E_RNA) where: Base-Base interactions energy: -331.752 where: short stacking energy: -137.559 Base-Backbone interact. energy: -0.618 local terms energy: -143.803774 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -39.284 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: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -468.300631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.300631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.300631 (E_RNA) where: Base-Base interactions energy: -329.558 where: short stacking energy: -136.608 Base-Backbone interact. energy: -0.026 local terms energy: -138.717287 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -442.991599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.991599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.991599 (E_RNA) where: Base-Base interactions energy: -312.210 where: short stacking energy: -134.362 Base-Backbone interact. energy: -0.096 local terms energy: -130.686361 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -447.304258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.304258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.304258 (E_RNA) where: Base-Base interactions energy: -316.207 where: short stacking energy: -132.915 Base-Backbone interact. energy: 0.654 local terms energy: -131.751145 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -20.260 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: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -422.945396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.945396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.945396 (E_RNA) where: Base-Base interactions energy: -303.668 where: short stacking energy: -126.686 Base-Backbone interact. energy: -0.634 local terms energy: -118.644187 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -34.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -344.984522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.984522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.984522 (E_RNA) where: Base-Base interactions energy: -230.832 where: short stacking energy: -98.598 Base-Backbone interact. energy: -0.029 local terms energy: -114.123211 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -29.999 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: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -366.922027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.922027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.922027 (E_RNA) where: Base-Base interactions energy: -243.732 where: short stacking energy: -111.286 Base-Backbone interact. energy: -0.544 local terms energy: -122.645842 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -30.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -355.574855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.574855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.574855 (E_RNA) where: Base-Base interactions energy: -245.579 where: short stacking energy: -104.521 Base-Backbone interact. energy: -1.922 local terms energy: -108.073526 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -276.590747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.590747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.590747 (E_RNA) where: Base-Base interactions energy: -177.354 where: short stacking energy: -86.301 Base-Backbone interact. energy: -0.266 local terms energy: -98.971061 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -16.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -473.163818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.163818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.163818 (E_RNA) where: Base-Base interactions energy: -344.664 where: short stacking energy: -145.189 Base-Backbone interact. energy: -0.104 local terms energy: -128.395042 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -37.280 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: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -460.649177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.649177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.649177 (E_RNA) where: Base-Base interactions energy: -329.831 where: short stacking energy: -133.590 Base-Backbone interact. energy: -0.639 local terms energy: -130.178496 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -449.921811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.921811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.921811 (E_RNA) where: Base-Base interactions energy: -318.884 where: short stacking energy: -133.048 Base-Backbone interact. energy: -1.367 local terms energy: -129.670349 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -10.043 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: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -432.639773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.639773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.639773 (E_RNA) where: Base-Base interactions energy: -298.129 where: short stacking energy: -124.113 Base-Backbone interact. energy: -0.352 local terms energy: -134.158362 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -33.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -446.606355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.606355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.606355 (E_RNA) where: Base-Base interactions energy: -316.028 where: short stacking energy: -132.957 Base-Backbone interact. energy: -0.209 local terms energy: -130.369815 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -429.396187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.396187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.396187 (E_RNA) where: Base-Base interactions energy: -305.079 where: short stacking energy: -131.342 Base-Backbone interact. energy: -0.277 local terms energy: -124.040345 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -362.255470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.255470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.255470 (E_RNA) where: Base-Base interactions energy: -249.731 where: short stacking energy: -117.660 Base-Backbone interact. energy: -0.177 local terms energy: -112.347529 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -28.321 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: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -345.986542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.986542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.986542 (E_RNA) where: Base-Base interactions energy: -227.634 where: short stacking energy: -88.094 Base-Backbone interact. energy: -0.155 local terms energy: -118.197682 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -23.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -345.355642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.355642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.355642 (E_RNA) where: Base-Base interactions energy: -230.699 where: short stacking energy: -91.493 Base-Backbone interact. energy: -0.587 local terms energy: -114.069636 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -20.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -243.783709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.783709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.783709 (E_RNA) where: Base-Base interactions energy: -160.404 where: short stacking energy: -69.160 Base-Backbone interact. energy: -0.188 local terms energy: -83.191617 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -13.050 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: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -472.415939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.415939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.415939 (E_RNA) where: Base-Base interactions energy: -333.521 where: short stacking energy: -145.805 Base-Backbone interact. energy: -1.013 local terms energy: -137.882126 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -461.365948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.365948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.365948 (E_RNA) where: Base-Base interactions energy: -315.443 where: short stacking energy: -132.181 Base-Backbone interact. energy: -0.089 local terms energy: -145.834855 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -470.420283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.420283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.420283 (E_RNA) where: Base-Base interactions energy: -331.791 where: short stacking energy: -141.365 Base-Backbone interact. energy: -0.043 local terms energy: -138.586121 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -20.712 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: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -439.063894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.063894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.063894 (E_RNA) where: Base-Base interactions energy: -328.491 where: short stacking energy: -123.365 Base-Backbone interact. energy: -0.250 local terms energy: -110.322546 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -25.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -447.693124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.693124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.693124 (E_RNA) where: Base-Base interactions energy: -319.343 where: short stacking energy: -124.276 Base-Backbone interact. energy: -0.101 local terms energy: -128.249126 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -34.799 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: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -431.132153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.132153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.132153 (E_RNA) where: Base-Base interactions energy: -315.896 where: short stacking energy: -137.910 Base-Backbone interact. energy: -0.271 local terms energy: -114.965300 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -15.996 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: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -371.821254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.821254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.821254 (E_RNA) where: Base-Base interactions energy: -257.325 where: short stacking energy: -117.848 Base-Backbone interact. energy: -0.009 local terms energy: -114.487056 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -352.899927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.899927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.899927 (E_RNA) where: Base-Base interactions energy: -242.452 where: short stacking energy: -99.639 Base-Backbone interact. energy: -0.664 local terms energy: -109.783062 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -27.382 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: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -344.171966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.171966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.171966 (E_RNA) where: Base-Base interactions energy: -225.172 where: short stacking energy: -90.368 Base-Backbone interact. energy: -1.251 local terms energy: -117.749364 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -25.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -219.877925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.877925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.877925 (E_RNA) where: Base-Base interactions energy: -134.224 where: short stacking energy: -64.179 Base-Backbone interact. energy: -0.175 local terms energy: -85.478994 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -11.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -477.722664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.722664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.722664 (E_RNA) where: Base-Base interactions energy: -350.755 where: short stacking energy: -138.774 Base-Backbone interact. energy: -1.412 local terms energy: -125.555771 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -15.381 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: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -470.980027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.980027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.980027 (E_RNA) where: Base-Base interactions energy: -333.054 where: short stacking energy: -135.081 Base-Backbone interact. energy: -0.010 local terms energy: -137.915872 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -38.550 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: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -454.319349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.319349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.319349 (E_RNA) where: Base-Base interactions energy: -319.075 where: short stacking energy: -122.809 Base-Backbone interact. energy: -0.331 local terms energy: -134.913735 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -32.111 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: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -446.674444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.674444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.674444 (E_RNA) where: Base-Base interactions energy: -313.335 where: short stacking energy: -135.687 Base-Backbone interact. energy: -0.001 local terms energy: -133.337626 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -446.178704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.178704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.178704 (E_RNA) where: Base-Base interactions energy: -313.986 where: short stacking energy: -135.812 Base-Backbone interact. energy: -0.650 local terms energy: -131.542470 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -40.475 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: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -420.118850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.118850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.118850 (E_RNA) where: Base-Base interactions energy: -300.161 where: short stacking energy: -115.077 Base-Backbone interact. energy: -0.191 local terms energy: -119.767403 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -28.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -360.689416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.689416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.689416 (E_RNA) where: Base-Base interactions energy: -257.015 where: short stacking energy: -110.156 Base-Backbone interact. energy: -1.451 local terms energy: -102.222913 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -2.549 tors. eta vs tors. theta energy: -23.870 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: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -337.450184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.450184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.450184 (E_RNA) where: Base-Base interactions energy: -249.583 where: short stacking energy: -105.999 Base-Backbone interact. energy: -0.119 local terms energy: -87.748272 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -340.984875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.984875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.984875 (E_RNA) where: Base-Base interactions energy: -231.074 where: short stacking energy: -99.740 Base-Backbone interact. energy: -0.071 local terms energy: -109.840152 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -224.364567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.364567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.364567 (E_RNA) where: Base-Base interactions energy: -136.907 where: short stacking energy: -69.391 Base-Backbone interact. energy: -0.138 local terms energy: -87.319755 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -6.629 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: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -476.112348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.112348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.112348 (E_RNA) where: Base-Base interactions energy: -338.761 where: short stacking energy: -132.157 Base-Backbone interact. energy: -0.504 local terms energy: -136.848030 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -463.987934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.987934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.987934 (E_RNA) where: Base-Base interactions energy: -331.254 where: short stacking energy: -138.075 Base-Backbone interact. energy: -1.000 local terms energy: -131.734117 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -37.150 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: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -439.314535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.314535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.314535 (E_RNA) where: Base-Base interactions energy: -309.576 where: short stacking energy: -127.330 Base-Backbone interact. energy: -0.394 local terms energy: -129.344654 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -459.241482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.241482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.241482 (E_RNA) where: Base-Base interactions energy: -315.136 where: short stacking energy: -138.425 Base-Backbone interact. energy: -0.001 local terms energy: -144.104853 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -39.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -447.162958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.162958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.162958 (E_RNA) where: Base-Base interactions energy: -317.663 where: short stacking energy: -130.736 Base-Backbone interact. energy: -0.064 local terms energy: -129.435387 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -17.805 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: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -425.142634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.142634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.142634 (E_RNA) where: Base-Base interactions energy: -307.596 where: short stacking energy: -119.006 Base-Backbone interact. energy: -0.487 local terms energy: -117.059443 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -11.831 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: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -380.834590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.834590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.834590 (E_RNA) where: Base-Base interactions energy: -263.712 where: short stacking energy: -111.274 Base-Backbone interact. energy: -1.282 local terms energy: -115.840636 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -26.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -353.768230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.768230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.768230 (E_RNA) where: Base-Base interactions energy: -236.084 where: short stacking energy: -97.503 Base-Backbone interact. energy: -0.704 local terms energy: -116.980103 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -26.962 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: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -353.918743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.918743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.918743 (E_RNA) where: Base-Base interactions energy: -244.739 where: short stacking energy: -99.567 Base-Backbone interact. energy: -0.700 local terms energy: -108.479894 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -23.398 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: 267 Temperature: 1.350000 Total energy: -242.943326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.943326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.943326 (E_RNA) where: Base-Base interactions energy: -153.110 where: short stacking energy: -76.391 Base-Backbone interact. energy: -0.444 local terms energy: -89.389097 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -13.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -451.674349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.674349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.674349 (E_RNA) where: Base-Base interactions energy: -321.467 where: short stacking energy: -132.495 Base-Backbone interact. energy: -0.718 local terms energy: -129.489394 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -20.039 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: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -473.522733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.522733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.522733 (E_RNA) where: Base-Base interactions energy: -331.873 where: short stacking energy: -143.171 Base-Backbone interact. energy: -0.020 local terms energy: -141.629544 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -22.075 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: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -463.344278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.344278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.344278 (E_RNA) where: Base-Base interactions energy: -323.803 where: short stacking energy: -138.049 Base-Backbone interact. energy: -0.003 local terms energy: -139.538881 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -451.322419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.322419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.322419 (E_RNA) where: Base-Base interactions energy: -317.804 where: short stacking energy: -125.199 Base-Backbone interact. energy: -0.286 local terms energy: -133.232125 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -38.854 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: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -435.405658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.405658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.405658 (E_RNA) where: Base-Base interactions energy: -311.565 where: short stacking energy: -119.644 Base-Backbone interact. energy: -0.923 local terms energy: -122.917683 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -32.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -437.529424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.529424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.529424 (E_RNA) where: Base-Base interactions energy: -306.053 where: short stacking energy: -121.506 Base-Backbone interact. energy: -0.473 local terms energy: -131.003603 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -378.673780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.673780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.673780 (E_RNA) where: Base-Base interactions energy: -246.652 where: short stacking energy: -105.689 Base-Backbone interact. energy: -1.260 local terms energy: -130.761200 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -28.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -343.745214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.745214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.745214 (E_RNA) where: Base-Base interactions energy: -239.223 where: short stacking energy: -95.960 Base-Backbone interact. energy: 1.565 local terms energy: -106.087953 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -22.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -355.387101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.387101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.387101 (E_RNA) where: Base-Base interactions energy: -237.422 where: short stacking energy: -107.602 Base-Backbone interact. energy: -0.287 local terms energy: -117.678560 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -206.739765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.739765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.739765 (E_RNA) where: Base-Base interactions energy: -122.765 where: short stacking energy: -73.205 Base-Backbone interact. energy: -0.380 local terms energy: -83.595522 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -12.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -456.059703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.059703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.059703 (E_RNA) where: Base-Base interactions energy: -326.814 where: short stacking energy: -130.700 Base-Backbone interact. energy: 0.081 local terms energy: -129.326677 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -471.520412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.520412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.520412 (E_RNA) where: Base-Base interactions energy: -333.261 where: short stacking energy: -136.603 Base-Backbone interact. energy: -0.006 local terms energy: -138.253691 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -463.131987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.131987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.131987 (E_RNA) where: Base-Base interactions energy: -323.498 where: short stacking energy: -130.322 Base-Backbone interact. energy: -0.709 local terms energy: -138.925803 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -440.494531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.494531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.494531 (E_RNA) where: Base-Base interactions energy: -309.008 where: short stacking energy: -119.682 Base-Backbone interact. energy: -0.454 local terms energy: -131.033213 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -29.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -444.076772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.076772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.076772 (E_RNA) where: Base-Base interactions energy: -319.006 where: short stacking energy: -125.457 Base-Backbone interact. energy: 0.005 local terms energy: -125.076143 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -38.184 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: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -434.846908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.846908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.846908 (E_RNA) where: Base-Base interactions energy: -301.553 where: short stacking energy: -126.810 Base-Backbone interact. energy: -0.732 local terms energy: -132.561400 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -38.888 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: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -384.503989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.503989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.503989 (E_RNA) where: Base-Base interactions energy: -265.885 where: short stacking energy: -107.485 Base-Backbone interact. energy: -0.469 local terms energy: -118.150538 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -328.159017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.159017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.159017 (E_RNA) where: Base-Base interactions energy: -218.271 where: short stacking energy: -92.272 Base-Backbone interact. energy: -0.108 local terms energy: -109.779673 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -20.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -292.613366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.613366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.613366 (E_RNA) where: Base-Base interactions energy: -184.410 where: short stacking energy: -79.720 Base-Backbone interact. energy: 1.745 local terms energy: -109.948372 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -19.660 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: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -214.916233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.916233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.916233 (E_RNA) where: Base-Base interactions energy: -127.754 where: short stacking energy: -74.541 Base-Backbone interact. energy: -0.308 local terms energy: -86.854222 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -4.647 tors. eta vs tors. theta energy: -16.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -479.557829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.557829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.557829 (E_RNA) where: Base-Base interactions energy: -337.542 where: short stacking energy: -134.367 Base-Backbone interact. energy: -0.051 local terms energy: -141.964935 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -41.404 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: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -460.057898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.057898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.057898 (E_RNA) where: Base-Base interactions energy: -329.710 where: short stacking energy: -126.611 Base-Backbone interact. energy: -0.087 local terms energy: -130.261294 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -19.285 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: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -475.496187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.496187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.496187 (E_RNA) where: Base-Base interactions energy: -338.122 where: short stacking energy: -132.978 Base-Backbone interact. energy: -0.074 local terms energy: -137.300523 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -13.429 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: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -439.485235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.485235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.485235 (E_RNA) where: Base-Base interactions energy: -308.005 where: short stacking energy: -127.499 Base-Backbone interact. energy: 0.961 local terms energy: -132.441266 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -31.720 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: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -457.561413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.561413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.561413 (E_RNA) where: Base-Base interactions energy: -334.576 where: short stacking energy: -135.140 Base-Backbone interact. energy: -0.009 local terms energy: -122.976184 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -35.186 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: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -435.147406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.147406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.147406 (E_RNA) where: Base-Base interactions energy: -304.675 where: short stacking energy: -126.373 Base-Backbone interact. energy: -0.133 local terms energy: -130.338928 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -365.786418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.786418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.786418 (E_RNA) where: Base-Base interactions energy: -248.814 where: short stacking energy: -107.540 Base-Backbone interact. energy: -0.644 local terms energy: -116.328334 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -26.229 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: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -361.543272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.543272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.543272 (E_RNA) where: Base-Base interactions energy: -234.083 where: short stacking energy: -100.617 Base-Backbone interact. energy: -0.357 local terms energy: -127.103196 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -28.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -306.463924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.463924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.463924 (E_RNA) where: Base-Base interactions energy: -211.692 where: short stacking energy: -100.202 Base-Backbone interact. energy: -0.043 local terms energy: -94.729030 where: bonds (distance) C4'-P energy: -10.869 bonds (distance) P-C4' energy: -13.449 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -243.516714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.516714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.516714 (E_RNA) where: Base-Base interactions energy: -149.247 where: short stacking energy: -68.516 Base-Backbone interact. energy: -0.051 local terms energy: -94.218372 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -18.188 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: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -475.533962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.533962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.533962 (E_RNA) where: Base-Base interactions energy: -335.836 where: short stacking energy: -139.468 Base-Backbone interact. energy: -0.391 local terms energy: -139.306288 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -39.657 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: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -471.594786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.594786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.594786 (E_RNA) where: Base-Base interactions energy: -332.671 where: short stacking energy: -138.629 Base-Backbone interact. energy: -0.094 local terms energy: -138.829635 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -455.879433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.879433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.879433 (E_RNA) where: Base-Base interactions energy: -316.788 where: short stacking energy: -129.553 Base-Backbone interact. energy: -0.219 local terms energy: -138.873037 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -458.816263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.816263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.816263 (E_RNA) where: Base-Base interactions energy: -321.975 where: short stacking energy: -129.514 Base-Backbone interact. energy: -0.634 local terms energy: -136.207534 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -39.604 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: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -423.416292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.416292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.416292 (E_RNA) where: Base-Base interactions energy: -305.036 where: short stacking energy: -112.418 Base-Backbone interact. energy: 0.070 local terms energy: -118.450099 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -15.359 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: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -391.485388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.485388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.485388 (E_RNA) where: Base-Base interactions energy: -277.419 where: short stacking energy: -112.824 Base-Backbone interact. energy: -0.269 local terms energy: -113.797991 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -33.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -412.597169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.597169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.597169 (E_RNA) where: Base-Base interactions energy: -297.325 where: short stacking energy: -121.419 Base-Backbone interact. energy: -0.208 local terms energy: -115.063450 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -12.122 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: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -354.315564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.315564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.315564 (E_RNA) where: Base-Base interactions energy: -243.388 where: short stacking energy: -103.995 Base-Backbone interact. energy: -0.062 local terms energy: -110.865896 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -27.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -320.711749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.711749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.711749 (E_RNA) where: Base-Base interactions energy: -219.104 where: short stacking energy: -94.041 Base-Backbone interact. energy: 1.577 local terms energy: -103.184291 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -22.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -231.703415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.703415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.703415 (E_RNA) where: Base-Base interactions energy: -139.492 where: short stacking energy: -65.774 Base-Backbone interact. energy: -0.635 local terms energy: -91.576470 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -8.732 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: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -467.094939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.094939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.094939 (E_RNA) where: Base-Base interactions energy: -333.637 where: short stacking energy: -137.248 Base-Backbone interact. energy: -0.004 local terms energy: -133.453013 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -39.299 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: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -470.701279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.701279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.701279 (E_RNA) where: Base-Base interactions energy: -335.679 where: short stacking energy: -139.438 Base-Backbone interact. energy: -0.019 local terms energy: -135.003563 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -449.242596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.242596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.242596 (E_RNA) where: Base-Base interactions energy: -308.632 where: short stacking energy: -126.430 Base-Backbone interact. energy: -0.005 local terms energy: -140.605153 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -439.693198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.693198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.693198 (E_RNA) where: Base-Base interactions energy: -305.919 where: short stacking energy: -124.365 Base-Backbone interact. energy: -0.426 local terms energy: -133.348706 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -19.811 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: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -429.834969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.834969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.834969 (E_RNA) where: Base-Base interactions energy: -311.724 where: short stacking energy: -136.738 Base-Backbone interact. energy: -0.008 local terms energy: -118.102814 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -370.166850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.166850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.166850 (E_RNA) where: Base-Base interactions energy: -249.354 where: short stacking energy: -108.687 Base-Backbone interact. energy: -0.246 local terms energy: -120.566517 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -29.679 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: 272 Temperature: 1.200000 Total energy: -410.234345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.234345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.234345 (E_RNA) where: Base-Base interactions energy: -282.643 where: short stacking energy: -110.492 Base-Backbone interact. energy: -0.674 local terms energy: -126.917489 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -32.774 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: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -355.407962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.407962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.407962 (E_RNA) where: Base-Base interactions energy: -237.541 where: short stacking energy: -112.332 Base-Backbone interact. energy: 0.680 local terms energy: -118.547347 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -30.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -334.536917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.536917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.536917 (E_RNA) where: Base-Base interactions energy: -228.232 where: short stacking energy: -101.403 Base-Backbone interact. energy: -0.124 local terms energy: -106.180260 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -25.075 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: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -227.311415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.311415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.311415 (E_RNA) where: Base-Base interactions energy: -128.500 where: short stacking energy: -56.407 Base-Backbone interact. energy: -0.851 local terms energy: -97.960150 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -10.180 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: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -478.970563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.970563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.970563 (E_RNA) where: Base-Base interactions energy: -340.645 where: short stacking energy: -137.913 Base-Backbone interact. energy: -1.524 local terms energy: -136.801275 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -39.305 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: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -463.737429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.737429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.737429 (E_RNA) where: Base-Base interactions energy: -337.674 where: short stacking energy: -133.456 Base-Backbone interact. energy: -0.099 local terms energy: -125.965056 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -452.996380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.996380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.996380 (E_RNA) where: Base-Base interactions energy: -315.114 where: short stacking energy: -130.475 Base-Backbone interact. energy: -0.333 local terms energy: -137.549350 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -451.111020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.111020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.111020 (E_RNA) where: Base-Base interactions energy: -317.413 where: short stacking energy: -127.431 Base-Backbone interact. energy: -0.156 local terms energy: -133.541560 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -14.145 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: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -449.221885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.221885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.221885 (E_RNA) where: Base-Base interactions energy: -319.268 where: short stacking energy: -128.333 Base-Backbone interact. energy: -0.509 local terms energy: -129.445336 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -17.349 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: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -428.692417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.692417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.692417 (E_RNA) where: Base-Base interactions energy: -303.607 where: short stacking energy: -124.070 Base-Backbone interact. energy: -0.217 local terms energy: -124.868434 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -15.277 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: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -380.018782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.018782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.018782 (E_RNA) where: Base-Base interactions energy: -261.357 where: short stacking energy: -116.485 Base-Backbone interact. energy: 3.370 local terms energy: -122.031409 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -32.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -365.042111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.042111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.042111 (E_RNA) where: Base-Base interactions energy: -248.257 where: short stacking energy: -109.886 Base-Backbone interact. energy: -0.031 local terms energy: -116.754465 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -30.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -337.339928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.339928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.339928 (E_RNA) where: Base-Base interactions energy: -229.142 where: short stacking energy: -101.524 Base-Backbone interact. energy: -0.009 local terms energy: -108.189210 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -22.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -256.723703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.723703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.723703 (E_RNA) where: Base-Base interactions energy: -166.331 where: short stacking energy: -83.250 Base-Backbone interact. energy: 0.017 local terms energy: -90.409831 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -15.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -476.686854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.686854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.686854 (E_RNA) where: Base-Base interactions energy: -340.003 where: short stacking energy: -138.031 Base-Backbone interact. energy: -0.267 local terms energy: -136.416561 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -42.503 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: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -457.693056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.693056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.693056 (E_RNA) where: Base-Base interactions energy: -325.227 where: short stacking energy: -139.797 Base-Backbone interact. energy: -0.677 local terms energy: -131.788746 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -464.013779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.013779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.013779 (E_RNA) where: Base-Base interactions energy: -326.867 where: short stacking energy: -132.322 Base-Backbone interact. energy: -0.001 local terms energy: -137.146097 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -452.845007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.845007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.845007 (E_RNA) where: Base-Base interactions energy: -328.549 where: short stacking energy: -128.206 Base-Backbone interact. energy: -0.186 local terms energy: -124.110451 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -31.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -435.485960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.485960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.485960 (E_RNA) where: Base-Base interactions energy: -305.667 where: short stacking energy: -127.508 Base-Backbone interact. energy: -0.236 local terms energy: -129.582650 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -33.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -439.326993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.326993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.326993 (E_RNA) where: Base-Base interactions energy: -314.506 where: short stacking energy: -130.197 Base-Backbone interact. energy: 1.459 local terms energy: -126.280401 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -38.833 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: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -374.473425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.473425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.473425 (E_RNA) where: Base-Base interactions energy: -256.249 where: short stacking energy: -119.156 Base-Backbone interact. energy: 0.162 local terms energy: -118.386890 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -34.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -347.078726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.078726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.078726 (E_RNA) where: Base-Base interactions energy: -239.747 where: short stacking energy: -111.082 Base-Backbone interact. energy: -0.015 local terms energy: -107.317282 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -28.598 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: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -355.767246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.767246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.767246 (E_RNA) where: Base-Base interactions energy: -245.089 where: short stacking energy: -100.351 Base-Backbone interact. energy: -0.092 local terms energy: -110.585466 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -16.258 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: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -287.927126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.927126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.927126 (E_RNA) where: Base-Base interactions energy: -191.534 where: short stacking energy: -95.604 Base-Backbone interact. energy: 0.275 local terms energy: -96.668388 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -23.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -489.893567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.893567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.893567 (E_RNA) where: Base-Base interactions energy: -350.538 where: short stacking energy: -145.143 Base-Backbone interact. energy: -0.277 local terms energy: -139.078053 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -472.376002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.376002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.376002 (E_RNA) where: Base-Base interactions energy: -323.343 where: short stacking energy: -133.283 Base-Backbone interact. energy: -0.702 local terms energy: -148.330509 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -449.636096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.636096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.636096 (E_RNA) where: Base-Base interactions energy: -318.938 where: short stacking energy: -127.537 Base-Backbone interact. energy: -0.208 local terms energy: -130.489877 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -451.860398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.860398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.860398 (E_RNA) where: Base-Base interactions energy: -327.146 where: short stacking energy: -137.617 Base-Backbone interact. energy: -0.106 local terms energy: -124.608544 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -449.296885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.296885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.296885 (E_RNA) where: Base-Base interactions energy: -321.722 where: short stacking energy: -126.710 Base-Backbone interact. energy: -0.203 local terms energy: -127.372161 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -33.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -428.525522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.525522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.525522 (E_RNA) where: Base-Base interactions energy: -306.956 where: short stacking energy: -126.530 Base-Backbone interact. energy: -1.141 local terms energy: -120.429034 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -368.473890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.473890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.473890 (E_RNA) where: Base-Base interactions energy: -253.139 where: short stacking energy: -106.377 Base-Backbone interact. energy: -0.282 local terms energy: -115.052936 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -365.336209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.336209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.336209 (E_RNA) where: Base-Base interactions energy: -241.609 where: short stacking energy: -105.302 Base-Backbone interact. energy: -0.282 local terms energy: -123.444730 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -353.993114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.993114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.993114 (E_RNA) where: Base-Base interactions energy: -242.356 where: short stacking energy: -113.633 Base-Backbone interact. energy: -0.409 local terms energy: -111.228010 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -33.033 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: 275 Temperature: 1.350000 Total energy: -283.438034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.438034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.438034 (E_RNA) where: Base-Base interactions energy: -180.715 where: short stacking energy: -91.850 Base-Backbone interact. energy: 0.479 local terms energy: -103.202901 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -18.428 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: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -472.160694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.160694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.160694 (E_RNA) where: Base-Base interactions energy: -333.273 where: short stacking energy: -141.231 Base-Backbone interact. energy: 0.066 local terms energy: -138.953915 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -38.861 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: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -471.232301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.232301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.232301 (E_RNA) where: Base-Base interactions energy: -346.896 where: short stacking energy: -146.645 Base-Backbone interact. energy: -0.215 local terms energy: -124.120745 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -37.608 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: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -464.298793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.298793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.298793 (E_RNA) where: Base-Base interactions energy: -325.204 where: short stacking energy: -135.201 Base-Backbone interact. energy: -0.046 local terms energy: -139.048535 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -21.831 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: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -438.129390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.129390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.129390 (E_RNA) where: Base-Base interactions energy: -307.388 where: short stacking energy: -125.338 Base-Backbone interact. energy: -1.316 local terms energy: -129.425916 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -440.066100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.066100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.066100 (E_RNA) where: Base-Base interactions energy: -310.178 where: short stacking energy: -132.188 Base-Backbone interact. energy: -0.746 local terms energy: -129.142478 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -421.327328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.327328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.327328 (E_RNA) where: Base-Base interactions energy: -309.197 where: short stacking energy: -129.908 Base-Backbone interact. energy: -0.167 local terms energy: -111.963372 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -16.649 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: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -363.070140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.070140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.070140 (E_RNA) where: Base-Base interactions energy: -252.598 where: short stacking energy: -108.602 Base-Backbone interact. energy: -0.631 local terms energy: -109.841323 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -11.863 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: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -365.538009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.538009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.538009 (E_RNA) where: Base-Base interactions energy: -255.772 where: short stacking energy: -115.401 Base-Backbone interact. energy: -1.061 local terms energy: -108.705484 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -26.300 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: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -350.932761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.932761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.932761 (E_RNA) where: Base-Base interactions energy: -229.591 where: short stacking energy: -91.721 Base-Backbone interact. energy: -0.431 local terms energy: -120.910946 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -25.430 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: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -284.829270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.829270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.829270 (E_RNA) where: Base-Base interactions energy: -181.526 where: short stacking energy: -77.003 Base-Backbone interact. energy: -1.360 local terms energy: -101.943200 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -18.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -479.441301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.441301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.441301 (E_RNA) where: Base-Base interactions energy: -337.201 where: short stacking energy: -139.476 Base-Backbone interact. energy: -0.510 local terms energy: -141.731005 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -466.292397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.292397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.292397 (E_RNA) where: Base-Base interactions energy: -344.174 where: short stacking energy: -137.133 Base-Backbone interact. energy: -0.114 local terms energy: -122.004837 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -31.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -466.094730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.094730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.094730 (E_RNA) where: Base-Base interactions energy: -328.240 where: short stacking energy: -124.462 Base-Backbone interact. energy: -0.037 local terms energy: -137.817507 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -19.902 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: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -451.662723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.662723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.662723 (E_RNA) where: Base-Base interactions energy: -319.690 where: short stacking energy: -130.075 Base-Backbone interact. energy: -1.025 local terms energy: -130.948361 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -34.992 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: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -442.458685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.458685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.458685 (E_RNA) where: Base-Base interactions energy: -312.104 where: short stacking energy: -132.213 Base-Backbone interact. energy: -0.218 local terms energy: -130.136608 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -27.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -379.982838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.982838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.982838 (E_RNA) where: Base-Base interactions energy: -254.198 where: short stacking energy: -122.490 Base-Backbone interact. energy: -0.210 local terms energy: -125.574128 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -28.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -415.059162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.059162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.059162 (E_RNA) where: Base-Base interactions energy: -295.548 where: short stacking energy: -117.190 Base-Backbone interact. energy: -0.461 local terms energy: -119.049634 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -372.459028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.459028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.459028 (E_RNA) where: Base-Base interactions energy: -254.299 where: short stacking energy: -110.507 Base-Backbone interact. energy: -0.563 local terms energy: -117.596885 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -29.045 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: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -348.384253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.384253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.384253 (E_RNA) where: Base-Base interactions energy: -237.772 where: short stacking energy: -105.830 Base-Backbone interact. energy: -0.126 local terms energy: -110.485742 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -25.308 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: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -272.962866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.962866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.962866 (E_RNA) where: Base-Base interactions energy: -173.635 where: short stacking energy: -79.280 Base-Backbone interact. energy: -1.618 local terms energy: -97.709712 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -13.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -474.911565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.911565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.911565 (E_RNA) where: Base-Base interactions energy: -329.495 where: short stacking energy: -136.238 Base-Backbone interact. energy: -0.814 local terms energy: -144.602920 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -467.531150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.531150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.531150 (E_RNA) where: Base-Base interactions energy: -328.595 where: short stacking energy: -137.560 Base-Backbone interact. energy: 0.050 local terms energy: -138.986671 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -450.347454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.347454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.347454 (E_RNA) where: Base-Base interactions energy: -318.541 where: short stacking energy: -123.984 Base-Backbone interact. energy: -0.110 local terms energy: -131.696774 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -30.856 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: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -460.431632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.431632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.431632 (E_RNA) where: Base-Base interactions energy: -321.198 where: short stacking energy: -134.843 Base-Backbone interact. energy: -0.005 local terms energy: -139.228502 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -441.801413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.801413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.801413 (E_RNA) where: Base-Base interactions energy: -315.481 where: short stacking energy: -124.511 Base-Backbone interact. energy: -1.732 local terms energy: -124.588610 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -32.944 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: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -361.959615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.959615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.959615 (E_RNA) where: Base-Base interactions energy: -241.391 where: short stacking energy: -112.048 Base-Backbone interact. energy: -1.446 local terms energy: -119.122586 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -426.139427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.139427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.139427 (E_RNA) where: Base-Base interactions energy: -301.254 where: short stacking energy: -124.732 Base-Backbone interact. energy: -0.301 local terms energy: -124.584110 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -39.156 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: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -350.176703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.176703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.176703 (E_RNA) where: Base-Base interactions energy: -230.665 where: short stacking energy: -97.825 Base-Backbone interact. energy: -0.117 local terms energy: -119.395271 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -13.716 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: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -357.431335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.431335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.431335 (E_RNA) where: Base-Base interactions energy: -244.291 where: short stacking energy: -98.256 Base-Backbone interact. energy: 0.347 local terms energy: -113.487723 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -26.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -261.861893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.861893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.861893 (E_RNA) where: Base-Base interactions energy: -161.471 where: short stacking energy: -87.812 Base-Backbone interact. energy: 1.415 local terms energy: -101.805104 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -16.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -476.742865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.742865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.742865 (E_RNA) where: Base-Base interactions energy: -340.908 where: short stacking energy: -143.628 Base-Backbone interact. energy: -0.750 local terms energy: -135.085173 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -41.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -467.650128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.650128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.650128 (E_RNA) where: Base-Base interactions energy: -330.556 where: short stacking energy: -144.867 Base-Backbone interact. energy: -0.434 local terms energy: -136.659717 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -36.838 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: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -461.053899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.053899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.053899 (E_RNA) where: Base-Base interactions energy: -321.392 where: short stacking energy: -140.250 Base-Backbone interact. energy: -0.145 local terms energy: -139.517051 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -21.154 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: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -450.886638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.886638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.886638 (E_RNA) where: Base-Base interactions energy: -322.430 where: short stacking energy: -137.532 Base-Backbone interact. energy: -0.804 local terms energy: -127.652825 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -449.321196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.321196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.321196 (E_RNA) where: Base-Base interactions energy: -312.837 where: short stacking energy: -133.805 Base-Backbone interact. energy: -0.027 local terms energy: -136.457665 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -431.804521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.804521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.804521 (E_RNA) where: Base-Base interactions energy: -297.616 where: short stacking energy: -127.785 Base-Backbone interact. energy: 1.409 local terms energy: -135.597267 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -33.598 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: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -363.329672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.329672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.329672 (E_RNA) where: Base-Base interactions energy: -247.586 where: short stacking energy: -110.758 Base-Backbone interact. energy: -0.189 local terms energy: -115.554296 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -27.456 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: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -346.892696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.892696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.892696 (E_RNA) where: Base-Base interactions energy: -237.772 where: short stacking energy: -98.796 Base-Backbone interact. energy: -0.351 local terms energy: -108.769352 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -28.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -333.077555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.077555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.077555 (E_RNA) where: Base-Base interactions energy: -220.521 where: short stacking energy: -96.298 Base-Backbone interact. energy: -1.283 local terms energy: -111.273176 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -23.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -219.391699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.391699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.391699 (E_RNA) where: Base-Base interactions energy: -125.331 where: short stacking energy: -55.359 Base-Backbone interact. energy: -0.625 local terms energy: -93.435896 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -7.086 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: 280 Temperature: 0.900000 Total energy: -479.623972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.623972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.623972 (E_RNA) where: Base-Base interactions energy: -342.913 where: short stacking energy: -146.517 Base-Backbone interact. energy: -0.170 local terms energy: -136.541340 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -17.763 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: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -458.600988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.600988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.600988 (E_RNA) where: Base-Base interactions energy: -324.313 where: short stacking energy: -135.789 Base-Backbone interact. energy: -0.107 local terms energy: -134.180897 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -17.328 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: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -460.660976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.660976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.660976 (E_RNA) where: Base-Base interactions energy: -323.555 where: short stacking energy: -135.848 Base-Backbone interact. energy: -0.037 local terms energy: -137.068063 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -36.913 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: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -453.333835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.333835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.333835 (E_RNA) where: Base-Base interactions energy: -326.344 where: short stacking energy: -128.238 Base-Backbone interact. energy: -0.418 local terms energy: -126.571935 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -449.517286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.517286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.517286 (E_RNA) where: Base-Base interactions energy: -320.031 where: short stacking energy: -136.462 Base-Backbone interact. energy: -0.113 local terms energy: -129.372955 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -442.557129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.557129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.557129 (E_RNA) where: Base-Base interactions energy: -320.844 where: short stacking energy: -131.451 Base-Backbone interact. energy: -0.014 local terms energy: -121.699541 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -359.011047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.011047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.011047 (E_RNA) where: Base-Base interactions energy: -249.536 where: short stacking energy: -108.544 Base-Backbone interact. energy: -0.019 local terms energy: -109.455970 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -25.709 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: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -370.023113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.023113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.023113 (E_RNA) where: Base-Base interactions energy: -245.277 where: short stacking energy: -115.200 Base-Backbone interact. energy: -0.847 local terms energy: -123.899708 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -32.483 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: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -337.125091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.125091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.125091 (E_RNA) where: Base-Base interactions energy: -221.303 where: short stacking energy: -96.146 Base-Backbone interact. energy: -0.888 local terms energy: -114.933340 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -23.186 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: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -196.764016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.764016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.764016 (E_RNA) where: Base-Base interactions energy: -110.715 where: short stacking energy: -69.211 Base-Backbone interact. energy: -0.459 local terms energy: -85.590598 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -7.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -466.349827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.349827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.349827 (E_RNA) where: Base-Base interactions energy: -329.517 where: short stacking energy: -135.107 Base-Backbone interact. energy: -0.059 local terms energy: -136.773774 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -41.739 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: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -470.820454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.820454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.820454 (E_RNA) where: Base-Base interactions energy: -322.287 where: short stacking energy: -137.426 Base-Backbone interact. energy: -0.228 local terms energy: -148.305118 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -449.032148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.032148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.032148 (E_RNA) where: Base-Base interactions energy: -319.292 where: short stacking energy: -126.755 Base-Backbone interact. energy: -0.093 local terms energy: -129.647096 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -453.474993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.474993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.474993 (E_RNA) where: Base-Base interactions energy: -325.802 where: short stacking energy: -133.810 Base-Backbone interact. energy: -0.716 local terms energy: -126.956512 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -32.614 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: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -431.850754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.850754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.850754 (E_RNA) where: Base-Base interactions energy: -307.057 where: short stacking energy: -121.546 Base-Backbone interact. energy: 0.396 local terms energy: -125.189509 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -450.221221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.221221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.221221 (E_RNA) where: Base-Base interactions energy: -326.678 where: short stacking energy: -133.659 Base-Backbone interact. energy: -1.399 local terms energy: -122.144414 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -342.613409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.613409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.613409 (E_RNA) where: Base-Base interactions energy: -232.391 where: short stacking energy: -102.001 Base-Backbone interact. energy: -0.655 local terms energy: -109.567721 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -24.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -358.986549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.986549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.986549 (E_RNA) where: Base-Base interactions energy: -248.473 where: short stacking energy: -118.060 Base-Backbone interact. energy: -0.247 local terms energy: -110.266195 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -29.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -338.142291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.142291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.142291 (E_RNA) where: Base-Base interactions energy: -225.339 where: short stacking energy: -87.121 Base-Backbone interact. energy: -0.377 local terms energy: -112.426516 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -185.310383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.310383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.310383 (E_RNA) where: Base-Base interactions energy: -114.100 where: short stacking energy: -53.962 Base-Backbone interact. energy: 0.623 local terms energy: -71.833634 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: 3.043 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: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -476.304104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.304104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.304104 (E_RNA) where: Base-Base interactions energy: -343.249 where: short stacking energy: -133.784 Base-Backbone interact. energy: -0.097 local terms energy: -132.957594 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -460.604029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.604029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.604029 (E_RNA) where: Base-Base interactions energy: -318.454 where: short stacking energy: -127.935 Base-Backbone interact. energy: -0.757 local terms energy: -141.392819 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -467.850152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.850152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.850152 (E_RNA) where: Base-Base interactions energy: -342.622 where: short stacking energy: -138.350 Base-Backbone interact. energy: -0.193 local terms energy: -125.035285 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -448.528073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.528073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.528073 (E_RNA) where: Base-Base interactions energy: -321.379 where: short stacking energy: -132.988 Base-Backbone interact. energy: -0.379 local terms energy: -126.769676 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -446.344229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.344229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.344229 (E_RNA) where: Base-Base interactions energy: -319.736 where: short stacking energy: -130.500 Base-Backbone interact. energy: -1.399 local terms energy: -125.209870 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -33.926 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: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -428.542354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.542354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.542354 (E_RNA) where: Base-Base interactions energy: -305.003 where: short stacking energy: -125.906 Base-Backbone interact. energy: -0.064 local terms energy: -123.475162 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -14.191 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: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -372.011079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.011079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.011079 (E_RNA) where: Base-Base interactions energy: -251.630 where: short stacking energy: -104.433 Base-Backbone interact. energy: -2.115 local terms energy: -118.265619 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -34.804 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: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -340.325322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.325322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.325322 (E_RNA) where: Base-Base interactions energy: -245.079 where: short stacking energy: -96.025 Base-Backbone interact. energy: -0.552 local terms energy: -94.694521 where: bonds (distance) C4'-P energy: -4.245 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -26.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -343.279584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.279584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.279584 (E_RNA) where: Base-Base interactions energy: -228.616 where: short stacking energy: -101.063 Base-Backbone interact. energy: -0.006 local terms energy: -114.657640 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -28.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -201.467907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.467907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.467907 (E_RNA) where: Base-Base interactions energy: -117.224 where: short stacking energy: -55.063 Base-Backbone interact. energy: -0.423 local terms energy: -83.820205 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -1.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -487.334783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.334783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.334783 (E_RNA) where: Base-Base interactions energy: -340.567 where: short stacking energy: -140.988 Base-Backbone interact. energy: -0.323 local terms energy: -146.444155 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -467.596867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.596867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.596867 (E_RNA) where: Base-Base interactions energy: -324.337 where: short stacking energy: -132.281 Base-Backbone interact. energy: -1.180 local terms energy: -142.079587 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -453.733379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.733379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.733379 (E_RNA) where: Base-Base interactions energy: -306.567 where: short stacking energy: -124.283 Base-Backbone interact. energy: -0.861 local terms energy: -146.305326 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -40.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -458.750851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.750851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.750851 (E_RNA) where: Base-Base interactions energy: -336.465 where: short stacking energy: -138.219 Base-Backbone interact. energy: -0.712 local terms energy: -121.573912 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -10.047 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: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -445.310321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.310321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.310321 (E_RNA) where: Base-Base interactions energy: -313.082 where: short stacking energy: -128.275 Base-Backbone interact. energy: -0.075 local terms energy: -132.153335 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -436.442537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.442537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.442537 (E_RNA) where: Base-Base interactions energy: -312.195 where: short stacking energy: -128.481 Base-Backbone interact. energy: -1.314 local terms energy: -122.933856 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -33.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -363.619121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.619121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.619121 (E_RNA) where: Base-Base interactions energy: -253.852 where: short stacking energy: -114.901 Base-Backbone interact. energy: 0.018 local terms energy: -109.785093 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -28.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -366.393572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.393572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.393572 (E_RNA) where: Base-Base interactions energy: -256.371 where: short stacking energy: -100.634 Base-Backbone interact. energy: 1.854 local terms energy: -111.875759 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -26.691 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: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -362.613378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.613378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.613378 (E_RNA) where: Base-Base interactions energy: -253.328 where: short stacking energy: -107.401 Base-Backbone interact. energy: -0.205 local terms energy: -109.080160 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -28.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -184.299421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.299421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.299421 (E_RNA) where: Base-Base interactions energy: -115.411 where: short stacking energy: -66.426 Base-Backbone interact. energy: 0.889 local terms energy: -69.777696 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: 8.847 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: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -459.181940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.181940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.181940 (E_RNA) where: Base-Base interactions energy: -322.183 where: short stacking energy: -133.107 Base-Backbone interact. energy: -0.029 local terms energy: -136.969883 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -34.580 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: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -473.019220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.019220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.019220 (E_RNA) where: Base-Base interactions energy: -340.546 where: short stacking energy: -137.911 Base-Backbone interact. energy: -0.829 local terms energy: -131.643650 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -36.206 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: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -460.298271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.298271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.298271 (E_RNA) where: Base-Base interactions energy: -325.913 where: short stacking energy: -136.098 Base-Backbone interact. energy: -0.006 local terms energy: -134.379324 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -448.575708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.575708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.575708 (E_RNA) where: Base-Base interactions energy: -317.679 where: short stacking energy: -133.976 Base-Backbone interact. energy: -0.005 local terms energy: -130.891708 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -15.983 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: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -455.009955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.009955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.009955 (E_RNA) where: Base-Base interactions energy: -317.252 where: short stacking energy: -126.632 Base-Backbone interact. energy: -0.358 local terms energy: -137.400105 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -33.887 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: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -438.595073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.595073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.595073 (E_RNA) where: Base-Base interactions energy: -308.754 where: short stacking energy: -127.336 Base-Backbone interact. energy: -0.721 local terms energy: -129.119542 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -369.326326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.326326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.326326 (E_RNA) where: Base-Base interactions energy: -245.224 where: short stacking energy: -107.602 Base-Backbone interact. energy: -0.741 local terms energy: -123.361014 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -28.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -387.155783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.155783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.155783 (E_RNA) where: Base-Base interactions energy: -254.481 where: short stacking energy: -110.906 Base-Backbone interact. energy: -0.289 local terms energy: -132.385734 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -33.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -339.179872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.179872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.179872 (E_RNA) where: Base-Base interactions energy: -245.264 where: short stacking energy: -101.460 Base-Backbone interact. energy: -0.762 local terms energy: -93.153209 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -19.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -189.793945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.793945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.793945 (E_RNA) where: Base-Base interactions energy: -101.997 where: short stacking energy: -40.998 Base-Backbone interact. energy: -0.506 local terms energy: -87.291391 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -5.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -464.968651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.968651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.968651 (E_RNA) where: Base-Base interactions energy: -316.388 where: short stacking energy: -134.789 Base-Backbone interact. energy: -0.432 local terms energy: -148.149361 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -471.122776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.122776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.122776 (E_RNA) where: Base-Base interactions energy: -330.188 where: short stacking energy: -135.947 Base-Backbone interact. energy: -0.262 local terms energy: -140.673017 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -461.787285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.787285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.787285 (E_RNA) where: Base-Base interactions energy: -319.697 where: short stacking energy: -132.823 Base-Backbone interact. energy: -0.068 local terms energy: -142.023115 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -450.476910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.476910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.476910 (E_RNA) where: Base-Base interactions energy: -319.076 where: short stacking energy: -129.863 Base-Backbone interact. energy: -0.157 local terms energy: -131.243967 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -32.522 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: 285 Temperature: 1.100000 Total energy: -447.688668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.688668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.688668 (E_RNA) where: Base-Base interactions energy: -325.142 where: short stacking energy: -130.708 Base-Backbone interact. energy: -0.101 local terms energy: -122.445827 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -33.033 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: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -432.448396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.448396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.448396 (E_RNA) where: Base-Base interactions energy: -306.620 where: short stacking energy: -124.016 Base-Backbone interact. energy: -0.043 local terms energy: -125.786074 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -34.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -370.655707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.655707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.655707 (E_RNA) where: Base-Base interactions energy: -251.347 where: short stacking energy: -111.017 Base-Backbone interact. energy: -0.240 local terms energy: -119.069199 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -375.425086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.425086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.425086 (E_RNA) where: Base-Base interactions energy: -251.150 where: short stacking energy: -116.229 Base-Backbone interact. energy: -0.596 local terms energy: -123.679082 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -339.675166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.675166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.675166 (E_RNA) where: Base-Base interactions energy: -236.214 where: short stacking energy: -110.164 Base-Backbone interact. energy: -0.005 local terms energy: -103.456004 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -26.901 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: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -203.244424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.244424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.244424 (E_RNA) where: Base-Base interactions energy: -126.788 where: short stacking energy: -63.038 Base-Backbone interact. energy: -0.414 local terms energy: -76.041710 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -5.814 tors. eta vs tors. theta energy: -9.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -478.301494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.301494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.301494 (E_RNA) where: Base-Base interactions energy: -332.559 where: short stacking energy: -127.032 Base-Backbone interact. energy: -1.089 local terms energy: -144.653005 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -28.215 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: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -457.905395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.905395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.905395 (E_RNA) where: Base-Base interactions energy: -322.075 where: short stacking energy: -134.991 Base-Backbone interact. energy: -0.192 local terms energy: -135.638268 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -461.475989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.475989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.475989 (E_RNA) where: Base-Base interactions energy: -320.876 where: short stacking energy: -131.939 Base-Backbone interact. energy: -0.503 local terms energy: -140.096645 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -448.917050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.917050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.917050 (E_RNA) where: Base-Base interactions energy: -316.116 where: short stacking energy: -129.014 Base-Backbone interact. energy: -0.259 local terms energy: -132.542073 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -31.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -444.360869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.360869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.360869 (E_RNA) where: Base-Base interactions energy: -308.199 where: short stacking energy: -133.713 Base-Backbone interact. energy: -0.043 local terms energy: -136.119679 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -21.109 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: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -434.523174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.523174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.523174 (E_RNA) where: Base-Base interactions energy: -314.379 where: short stacking energy: -132.119 Base-Backbone interact. energy: -0.767 local terms energy: -119.376897 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -33.360 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: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -393.344835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.344835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.344835 (E_RNA) where: Base-Base interactions energy: -278.040 where: short stacking energy: -121.647 Base-Backbone interact. energy: -0.053 local terms energy: -115.252093 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -364.231143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.231143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.231143 (E_RNA) where: Base-Base interactions energy: -252.413 where: short stacking energy: -112.544 Base-Backbone interact. energy: 0.523 local terms energy: -112.341448 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -23.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -345.146281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.146281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.146281 (E_RNA) where: Base-Base interactions energy: -222.697 where: short stacking energy: -98.981 Base-Backbone interact. energy: -0.122 local terms energy: -122.327053 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -29.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -220.997317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.997317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.997317 (E_RNA) where: Base-Base interactions energy: -122.908 where: short stacking energy: -61.008 Base-Backbone interact. energy: -0.367 local terms energy: -97.722315 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -10.377 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: 287 Temperature: 0.900000 Total energy: -483.462770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.462770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.462770 (E_RNA) where: Base-Base interactions energy: -339.041 where: short stacking energy: -142.813 Base-Backbone interact. energy: -0.250 local terms energy: -144.171521 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -474.110464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.110464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.110464 (E_RNA) where: Base-Base interactions energy: -338.527 where: short stacking energy: -137.420 Base-Backbone interact. energy: 0.720 local terms energy: -136.303158 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -450.687879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.687879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.687879 (E_RNA) where: Base-Base interactions energy: -318.963 where: short stacking energy: -125.638 Base-Backbone interact. energy: -0.111 local terms energy: -131.614541 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -439.777804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.777804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.777804 (E_RNA) where: Base-Base interactions energy: -307.239 where: short stacking energy: -134.494 Base-Backbone interact. energy: -0.703 local terms energy: -131.835949 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -450.693128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.693128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.693128 (E_RNA) where: Base-Base interactions energy: -320.670 where: short stacking energy: -128.382 Base-Backbone interact. energy: -0.310 local terms energy: -129.712449 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -435.521410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.521410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.521410 (E_RNA) where: Base-Base interactions energy: -301.373 where: short stacking energy: -124.950 Base-Backbone interact. energy: -0.036 local terms energy: -134.111907 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -18.720 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: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -380.192681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.192681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.192681 (E_RNA) where: Base-Base interactions energy: -260.660 where: short stacking energy: -123.476 Base-Backbone interact. energy: 0.419 local terms energy: -119.951821 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -32.567 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: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -359.598875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.598875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.598875 (E_RNA) where: Base-Base interactions energy: -236.244 where: short stacking energy: -104.157 Base-Backbone interact. energy: -0.115 local terms energy: -123.240232 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -31.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -346.758819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.758819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.758819 (E_RNA) where: Base-Base interactions energy: -227.431 where: short stacking energy: -94.778 Base-Backbone interact. energy: -0.767 local terms energy: -118.560955 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -10.455 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: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -196.976603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.976603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.976603 (E_RNA) where: Base-Base interactions energy: -118.453 where: short stacking energy: -60.857 Base-Backbone interact. energy: -0.629 local terms energy: -77.894697 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -5.277 tors. eta vs tors. theta energy: -6.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -481.153914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.153914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.153914 (E_RNA) where: Base-Base interactions energy: -334.431 where: short stacking energy: -145.364 Base-Backbone interact. energy: -0.005 local terms energy: -146.718332 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -469.116696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.116696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.116696 (E_RNA) where: Base-Base interactions energy: -331.796 where: short stacking energy: -141.130 Base-Backbone interact. energy: 0.820 local terms energy: -138.141105 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -456.370719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.370719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.370719 (E_RNA) where: Base-Base interactions energy: -320.183 where: short stacking energy: -126.896 Base-Backbone interact. energy: 0.352 local terms energy: -136.538959 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -438.341432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.341432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.341432 (E_RNA) where: Base-Base interactions energy: -300.485 where: short stacking energy: -125.467 Base-Backbone interact. energy: -1.478 local terms energy: -136.378238 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -439.999031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.999031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.999031 (E_RNA) where: Base-Base interactions energy: -313.458 where: short stacking energy: -119.266 Base-Backbone interact. energy: -0.659 local terms energy: -125.881138 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -15.997 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: 288 Temperature: 1.150000 Total energy: -429.811171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.811171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.811171 (E_RNA) where: Base-Base interactions energy: -302.636 where: short stacking energy: -117.856 Base-Backbone interact. energy: -0.242 local terms energy: -126.933747 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -358.263093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.263093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.263093 (E_RNA) where: Base-Base interactions energy: -252.364 where: short stacking energy: -94.992 Base-Backbone interact. energy: -0.529 local terms energy: -105.370356 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -20.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -355.487740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.487740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.487740 (E_RNA) where: Base-Base interactions energy: -250.942 where: short stacking energy: -108.655 Base-Backbone interact. energy: 1.029 local terms energy: -105.574822 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -28.044 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: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -347.089606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.089606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.089606 (E_RNA) where: Base-Base interactions energy: -251.508 where: short stacking energy: -112.661 Base-Backbone interact. energy: 0.655 local terms energy: -96.237269 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -30.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -226.874006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.874006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.874006 (E_RNA) where: Base-Base interactions energy: -139.546 where: short stacking energy: -73.927 Base-Backbone interact. energy: -0.527 local terms energy: -86.801474 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -11.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -471.732258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.732258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.732258 (E_RNA) where: Base-Base interactions energy: -332.265 where: short stacking energy: -133.513 Base-Backbone interact. energy: 0.508 local terms energy: -139.975289 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -462.122053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.122053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.122053 (E_RNA) where: Base-Base interactions energy: -331.230 where: short stacking energy: -134.738 Base-Backbone interact. energy: -0.081 local terms energy: -130.811304 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -36.842 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: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -458.755158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.755158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.755158 (E_RNA) where: Base-Base interactions energy: -324.232 where: short stacking energy: -129.140 Base-Backbone interact. energy: -0.302 local terms energy: -134.221076 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -427.305873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.305873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.305873 (E_RNA) where: Base-Base interactions energy: -300.332 where: short stacking energy: -125.907 Base-Backbone interact. energy: 0.056 local terms energy: -127.030045 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -29.085 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: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -447.899071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.899071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.899071 (E_RNA) where: Base-Base interactions energy: -329.487 where: short stacking energy: -138.885 Base-Backbone interact. energy: -0.428 local terms energy: -117.984070 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -421.467390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.467390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.467390 (E_RNA) where: Base-Base interactions energy: -302.047 where: short stacking energy: -121.726 Base-Backbone interact. energy: -0.056 local terms energy: -119.365009 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -30.092 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: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -416.805009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.805009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.805009 (E_RNA) where: Base-Base interactions energy: -285.235 where: short stacking energy: -116.712 Base-Backbone interact. energy: -0.277 local terms energy: -131.292614 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -334.051509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.051509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.051509 (E_RNA) where: Base-Base interactions energy: -223.013 where: short stacking energy: -93.255 Base-Backbone interact. energy: -1.462 local terms energy: -109.576250 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -18.775 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: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -355.676734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.676734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.676734 (E_RNA) where: Base-Base interactions energy: -242.600 where: short stacking energy: -106.286 Base-Backbone interact. energy: -0.884 local terms energy: -112.192567 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -30.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -224.140561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.140561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.140561 (E_RNA) where: Base-Base interactions energy: -125.478 where: short stacking energy: -79.302 Base-Backbone interact. energy: -0.095 local terms energy: -98.567374 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -25.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -470.356025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.356025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.356025 (E_RNA) where: Base-Base interactions energy: -331.438 where: short stacking energy: -136.137 Base-Backbone interact. energy: 0.849 local terms energy: -139.767102 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -454.297321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.297321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.297321 (E_RNA) where: Base-Base interactions energy: -323.273 where: short stacking energy: -127.894 Base-Backbone interact. energy: -0.473 local terms energy: -130.551081 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -452.309302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.309302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.309302 (E_RNA) where: Base-Base interactions energy: -327.000 where: short stacking energy: -130.892 Base-Backbone interact. energy: 0.869 local terms energy: -126.178376 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -432.614597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.614597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.614597 (E_RNA) where: Base-Base interactions energy: -299.891 where: short stacking energy: -125.406 Base-Backbone interact. energy: -0.773 local terms energy: -131.951513 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -32.746 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: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -464.668383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.668383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.668383 (E_RNA) where: Base-Base interactions energy: -332.881 where: short stacking energy: -139.318 Base-Backbone interact. energy: -0.218 local terms energy: -131.569361 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -442.831306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.831306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.831306 (E_RNA) where: Base-Base interactions energy: -316.438 where: short stacking energy: -120.991 Base-Backbone interact. energy: -0.398 local terms energy: -125.995410 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -429.209576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.209576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.209576 (E_RNA) where: Base-Base interactions energy: -296.289 where: short stacking energy: -118.207 Base-Backbone interact. energy: -0.018 local terms energy: -132.902541 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -34.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -331.807122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.807122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.807122 (E_RNA) where: Base-Base interactions energy: -219.556 where: short stacking energy: -80.682 Base-Backbone interact. energy: -1.972 local terms energy: -110.279244 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -16.428 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: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -350.427673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.427673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.427673 (E_RNA) where: Base-Base interactions energy: -236.701 where: short stacking energy: -99.056 Base-Backbone interact. energy: 2.096 local terms energy: -115.822498 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -28.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -228.018661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.018661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.018661 (E_RNA) where: Base-Base interactions energy: -145.640 where: short stacking energy: -61.648 Base-Backbone interact. energy: -0.231 local terms energy: -82.147694 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -6.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -479.033656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.033656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.033656 (E_RNA) where: Base-Base interactions energy: -338.295 where: short stacking energy: -144.366 Base-Backbone interact. energy: -0.059 local terms energy: -140.679831 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -460.048047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.048047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.048047 (E_RNA) where: Base-Base interactions energy: -317.567 where: short stacking energy: -133.648 Base-Backbone interact. energy: -0.656 local terms energy: -141.824504 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -36.311 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: 291 Temperature: 1.000000 Total energy: -471.773634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.773634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.773634 (E_RNA) where: Base-Base interactions energy: -342.049 where: short stacking energy: -143.901 Base-Backbone interact. energy: -0.123 local terms energy: -129.601510 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -448.306434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.306434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.306434 (E_RNA) where: Base-Base interactions energy: -320.163 where: short stacking energy: -134.181 Base-Backbone interact. energy: -0.002 local terms energy: -128.142158 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -434.360428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.360428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.360428 (E_RNA) where: Base-Base interactions energy: -312.375 where: short stacking energy: -131.216 Base-Backbone interact. energy: 0.036 local terms energy: -122.021142 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -33.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -425.528412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.528412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.528412 (E_RNA) where: Base-Base interactions energy: -300.543 where: short stacking energy: -113.344 Base-Backbone interact. energy: -0.550 local terms energy: -124.435567 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -33.223 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: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -417.601213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.601213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.601213 (E_RNA) where: Base-Base interactions energy: -307.439 where: short stacking energy: -114.140 Base-Backbone interact. energy: -0.872 local terms energy: -109.289723 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -334.083896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.083896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.083896 (E_RNA) where: Base-Base interactions energy: -226.196 where: short stacking energy: -92.099 Base-Backbone interact. energy: -0.059 local terms energy: -107.828880 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -29.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -336.168100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.168100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.168100 (E_RNA) where: Base-Base interactions energy: -235.691 where: short stacking energy: -97.362 Base-Backbone interact. energy: 0.073 local terms energy: -100.550211 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -27.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -225.509981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.509981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.509981 (E_RNA) where: Base-Base interactions energy: -146.964 where: short stacking energy: -73.986 Base-Backbone interact. energy: -1.983 local terms energy: -76.562440 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -11.002 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: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -473.284712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.284712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.284712 (E_RNA) where: Base-Base interactions energy: -335.830 where: short stacking energy: -136.835 Base-Backbone interact. energy: -0.260 local terms energy: -137.194380 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -36.838 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: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -474.101983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.101983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.101983 (E_RNA) where: Base-Base interactions energy: -336.125 where: short stacking energy: -133.524 Base-Backbone interact. energy: -0.456 local terms energy: -137.520555 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -462.482405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.482405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.482405 (E_RNA) where: Base-Base interactions energy: -340.842 where: short stacking energy: -143.124 Base-Backbone interact. energy: -0.496 local terms energy: -121.144178 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -452.342637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.342637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.342637 (E_RNA) where: Base-Base interactions energy: -320.429 where: short stacking energy: -129.506 Base-Backbone interact. energy: -0.250 local terms energy: -131.663544 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -447.165898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.165898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.165898 (E_RNA) where: Base-Base interactions energy: -313.186 where: short stacking energy: -134.745 Base-Backbone interact. energy: -0.345 local terms energy: -133.635057 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -41.001 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: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -428.172998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.172998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.172998 (E_RNA) where: Base-Base interactions energy: -307.947 where: short stacking energy: -122.017 Base-Backbone interact. energy: -0.094 local terms energy: -120.132075 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -12.334 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: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -421.842484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.842484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.842484 (E_RNA) where: Base-Base interactions energy: -301.413 where: short stacking energy: -118.257 Base-Backbone interact. energy: -0.269 local terms energy: -120.161332 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -33.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -345.150734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.150734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.150734 (E_RNA) where: Base-Base interactions energy: -244.933 where: short stacking energy: -104.150 Base-Backbone interact. energy: -0.434 local terms energy: -99.784225 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -20.692 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: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -247.100159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.100159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.100159 (E_RNA) where: Base-Base interactions energy: -143.622 where: short stacking energy: -74.635 Base-Backbone interact. energy: 0.547 local terms energy: -104.025091 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -13.991 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: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -342.454032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.454032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.454032 (E_RNA) where: Base-Base interactions energy: -221.962 where: short stacking energy: -82.192 Base-Backbone interact. energy: -1.317 local terms energy: -119.175028 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -23.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -483.901310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.901310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.901310 (E_RNA) where: Base-Base interactions energy: -341.164 where: short stacking energy: -121.387 Base-Backbone interact. energy: -0.104 local terms energy: -142.633016 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -467.064996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.064996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.064996 (E_RNA) where: Base-Base interactions energy: -341.824 where: short stacking energy: -127.370 Base-Backbone interact. energy: -0.120 local terms energy: -125.120917 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -466.479837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.479837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.479837 (E_RNA) where: Base-Base interactions energy: -332.197 where: short stacking energy: -125.007 Base-Backbone interact. energy: -0.026 local terms energy: -134.257343 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -459.102503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.102503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.102503 (E_RNA) where: Base-Base interactions energy: -313.723 where: short stacking energy: -127.919 Base-Backbone interact. energy: -0.720 local terms energy: -144.659925 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -442.805576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.805576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.805576 (E_RNA) where: Base-Base interactions energy: -314.070 where: short stacking energy: -128.826 Base-Backbone interact. energy: -0.290 local terms energy: -128.445754 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -430.006920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.006920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.006920 (E_RNA) where: Base-Base interactions energy: -304.450 where: short stacking energy: -119.682 Base-Backbone interact. energy: -0.300 local terms energy: -125.256319 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -29.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -429.204694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.204694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.204694 (E_RNA) where: Base-Base interactions energy: -304.331 where: short stacking energy: -119.840 Base-Backbone interact. energy: -0.836 local terms energy: -124.037811 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -346.646365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.646365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.646365 (E_RNA) where: Base-Base interactions energy: -235.197 where: short stacking energy: -104.349 Base-Backbone interact. energy: 0.253 local terms energy: -111.703100 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -27.371 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: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -244.550547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.550547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.550547 (E_RNA) where: Base-Base interactions energy: -155.132 where: short stacking energy: -77.066 Base-Backbone interact. energy: -0.207 local terms energy: -89.211320 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -18.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -335.381045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.381045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.381045 (E_RNA) where: Base-Base interactions energy: -224.846 where: short stacking energy: -95.473 Base-Backbone interact. energy: -0.083 local terms energy: -110.451553 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -473.288426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.288426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.288426 (E_RNA) where: Base-Base interactions energy: -329.597 where: short stacking energy: -133.068 Base-Backbone interact. energy: -0.753 local terms energy: -142.938630 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -38.824 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: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -481.647666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.647666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.647666 (E_RNA) where: Base-Base interactions energy: -338.391 where: short stacking energy: -139.775 Base-Backbone interact. energy: -0.009 local terms energy: -143.247253 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -458.757656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.757656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.757656 (E_RNA) where: Base-Base interactions energy: -327.686 where: short stacking energy: -130.691 Base-Backbone interact. energy: -0.831 local terms energy: -130.240980 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -36.905 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: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -456.614138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.614138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.614138 (E_RNA) where: Base-Base interactions energy: -321.332 where: short stacking energy: -124.533 Base-Backbone interact. energy: -0.092 local terms energy: -135.190823 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -430.955880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.955880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.955880 (E_RNA) where: Base-Base interactions energy: -308.064 where: short stacking energy: -122.114 Base-Backbone interact. energy: -0.164 local terms energy: -122.727674 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -433.848415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.848415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.848415 (E_RNA) where: Base-Base interactions energy: -296.242 where: short stacking energy: -120.562 Base-Backbone interact. energy: -0.005 local terms energy: -137.601449 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -20.332 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: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -437.116511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.116511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.116511 (E_RNA) where: Base-Base interactions energy: -315.088 where: short stacking energy: -116.224 Base-Backbone interact. energy: -1.008 local terms energy: -121.020522 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -18.545 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: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -352.670926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.670926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.670926 (E_RNA) where: Base-Base interactions energy: -242.454 where: short stacking energy: -110.074 Base-Backbone interact. energy: -0.068 local terms energy: -110.149057 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -16.317 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: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -342.693007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.693007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.693007 (E_RNA) where: Base-Base interactions energy: -242.412 where: short stacking energy: -100.909 Base-Backbone interact. energy: -0.439 local terms energy: -99.842350 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -17.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -252.833577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.833577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.833577 (E_RNA) where: Base-Base interactions energy: -157.065 where: short stacking energy: -75.691 Base-Backbone interact. energy: 0.298 local terms energy: -96.067014 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -11.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -471.980879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.980879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.980879 (E_RNA) where: Base-Base interactions energy: -324.809 where: short stacking energy: -132.243 Base-Backbone interact. energy: -0.728 local terms energy: -146.443399 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -475.167853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.167853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.167853 (E_RNA) where: Base-Base interactions energy: -348.216 where: short stacking energy: -138.205 Base-Backbone interact. energy: -0.151 local terms energy: -126.800614 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -16.433 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: 3, replica: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -455.223845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.223845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.223845 (E_RNA) where: Base-Base interactions energy: -333.189 where: short stacking energy: -133.323 Base-Backbone interact. energy: -0.077 local terms energy: -121.957473 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -471.683602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.683602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.683602 (E_RNA) where: Base-Base interactions energy: -343.247 where: short stacking energy: -143.173 Base-Backbone interact. energy: -0.207 local terms energy: -128.229486 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -438.453299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.453299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.453299 (E_RNA) where: Base-Base interactions energy: -307.152 where: short stacking energy: -129.462 Base-Backbone interact. energy: -0.033 local terms energy: -131.268035 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -434.860473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.860473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.860473 (E_RNA) where: Base-Base interactions energy: -315.428 where: short stacking energy: -134.793 Base-Backbone interact. energy: -0.437 local terms energy: -118.996187 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -33.520 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: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -417.650837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.650837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.650837 (E_RNA) where: Base-Base interactions energy: -288.381 where: short stacking energy: -117.794 Base-Backbone interact. energy: -0.853 local terms energy: -128.417303 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -19.526 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: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -367.957999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.957999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.957999 (E_RNA) where: Base-Base interactions energy: -250.284 where: short stacking energy: -102.906 Base-Backbone interact. energy: -0.606 local terms energy: -117.068068 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -22.045 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: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -348.271237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.271237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.271237 (E_RNA) where: Base-Base interactions energy: -230.428 where: short stacking energy: -101.768 Base-Backbone interact. energy: -0.560 local terms energy: -117.282589 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -267.020283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.020283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.020283 (E_RNA) where: Base-Base interactions energy: -172.531 where: short stacking energy: -85.546 Base-Backbone interact. energy: -0.385 local terms energy: -94.104402 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -16.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -486.455531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.455531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.455531 (E_RNA) where: Base-Base interactions energy: -351.802 where: short stacking energy: -141.712 Base-Backbone interact. energy: -0.044 local terms energy: -134.609607 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -475.607765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.607765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.607765 (E_RNA) where: Base-Base interactions energy: -327.342 where: short stacking energy: -136.024 Base-Backbone interact. energy: -1.468 local terms energy: -146.798169 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -457.348630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.348630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.348630 (E_RNA) where: Base-Base interactions energy: -324.020 where: short stacking energy: -137.865 Base-Backbone interact. energy: 0.334 local terms energy: -133.662569 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -37.608 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: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -458.852886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.852886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.852886 (E_RNA) where: Base-Base interactions energy: -313.938 where: short stacking energy: -128.143 Base-Backbone interact. energy: -0.746 local terms energy: -144.167909 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -434.255116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.255116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.255116 (E_RNA) where: Base-Base interactions energy: -310.272 where: short stacking energy: -123.700 Base-Backbone interact. energy: -0.622 local terms energy: -123.361588 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -31.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -435.310039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.310039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.310039 (E_RNA) where: Base-Base interactions energy: -311.740 where: short stacking energy: -126.779 Base-Backbone interact. energy: -0.606 local terms energy: -122.964030 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -34.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -370.024272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.024272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.024272 (E_RNA) where: Base-Base interactions energy: -261.920 where: short stacking energy: -119.591 Base-Backbone interact. energy: -0.228 local terms energy: -107.875554 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -25.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -409.208009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.208009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.208009 (E_RNA) where: Base-Base interactions energy: -290.839 where: short stacking energy: -123.517 Base-Backbone interact. energy: -0.449 local terms energy: -117.919815 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -34.584 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: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -338.241592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.241592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.241592 (E_RNA) where: Base-Base interactions energy: -239.904 where: short stacking energy: -111.652 Base-Backbone interact. energy: -0.535 local terms energy: -97.802377 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -13.403 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -30.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -192.804179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.804179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.804179 (E_RNA) where: Base-Base interactions energy: -108.188 where: short stacking energy: -57.392 Base-Backbone interact. energy: 0.105 local terms energy: -84.720676 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -16.843 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: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -485.715055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.715055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.715055 (E_RNA) where: Base-Base interactions energy: -339.784 where: short stacking energy: -137.339 Base-Backbone interact. energy: -0.140 local terms energy: -145.790395 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -477.487969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.487969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.487969 (E_RNA) where: Base-Base interactions energy: -329.849 where: short stacking energy: -132.867 Base-Backbone interact. energy: -0.259 local terms energy: -147.379904 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -467.432328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.432328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.432328 (E_RNA) where: Base-Base interactions energy: -330.845 where: short stacking energy: -140.532 Base-Backbone interact. energy: -0.460 local terms energy: -136.127191 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -20.584 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: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -448.054244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.054244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.054244 (E_RNA) where: Base-Base interactions energy: -322.296 where: short stacking energy: -132.886 Base-Backbone interact. energy: -0.093 local terms energy: -125.664919 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -32.469 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: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -456.471993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.471993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.471993 (E_RNA) where: Base-Base interactions energy: -323.311 where: short stacking energy: -130.442 Base-Backbone interact. energy: -0.043 local terms energy: -133.118021 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -426.716835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.716835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.716835 (E_RNA) where: Base-Base interactions energy: -306.396 where: short stacking energy: -133.141 Base-Backbone interact. energy: -0.652 local terms energy: -119.668689 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -360.838550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.838550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.838550 (E_RNA) where: Base-Base interactions energy: -241.587 where: short stacking energy: -106.887 Base-Backbone interact. energy: -0.139 local terms energy: -119.112340 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -407.661847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.661847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.661847 (E_RNA) where: Base-Base interactions energy: -286.821 where: short stacking energy: -119.878 Base-Backbone interact. energy: -0.278 local terms energy: -120.563161 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -32.102 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: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -322.521895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.521895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.521895 (E_RNA) where: Base-Base interactions energy: -210.798 where: short stacking energy: -92.660 Base-Backbone interact. energy: -0.166 local terms energy: -111.557932 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -24.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -218.482542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.482542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.482542 (E_RNA) where: Base-Base interactions energy: -130.106 where: short stacking energy: -61.078 Base-Backbone interact. energy: -0.217 local terms energy: -88.158880 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -10.942 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: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -476.734657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.734657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.734657 (E_RNA) where: Base-Base interactions energy: -339.389 where: short stacking energy: -146.178 Base-Backbone interact. energy: -0.257 local terms energy: -137.088846 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -42.830 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: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -472.965535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.965535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.965535 (E_RNA) where: Base-Base interactions energy: -336.274 where: short stacking energy: -141.235 Base-Backbone interact. energy: -0.613 local terms energy: -136.078508 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -456.835354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.835354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.835354 (E_RNA) where: Base-Base interactions energy: -322.287 where: short stacking energy: -128.934 Base-Backbone interact. energy: -0.010 local terms energy: -134.537577 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -34.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -438.282282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.282282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.282282 (E_RNA) where: Base-Base interactions energy: -310.708 where: short stacking energy: -128.622 Base-Backbone interact. energy: -0.194 local terms energy: -127.380221 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -31.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -424.750428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.750428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.750428 (E_RNA) where: Base-Base interactions energy: -295.730 where: short stacking energy: -125.526 Base-Backbone interact. energy: -1.185 local terms energy: -127.835481 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -32.554 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: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -423.447111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.447111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.447111 (E_RNA) where: Base-Base interactions energy: -303.574 where: short stacking energy: -128.412 Base-Backbone interact. energy: 0.170 local terms energy: -120.043317 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -418.142370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.142370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.142370 (E_RNA) where: Base-Base interactions energy: -303.655 where: short stacking energy: -129.089 Base-Backbone interact. energy: -0.470 local terms energy: -114.018150 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -30.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -346.123873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.123873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.123873 (E_RNA) where: Base-Base interactions energy: -236.106 where: short stacking energy: -103.059 Base-Backbone interact. energy: 1.290 local terms energy: -111.307800 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -24.443 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: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -308.754238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.754238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.754238 (E_RNA) where: Base-Base interactions energy: -206.651 where: short stacking energy: -96.820 Base-Backbone interact. energy: -0.172 local terms energy: -101.930948 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -11.999 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: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -231.238846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.238846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.238846 (E_RNA) where: Base-Base interactions energy: -136.390 where: short stacking energy: -71.733 Base-Backbone interact. energy: -1.969 local terms energy: -92.880290 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -15.750 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: 299 Temperature: 0.900000 Total energy: -482.621685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.621685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.621685 (E_RNA) where: Base-Base interactions energy: -338.169 where: short stacking energy: -138.296 Base-Backbone interact. energy: 0.558 local terms energy: -145.010352 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -473.000378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.000378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.000378 (E_RNA) where: Base-Base interactions energy: -334.090 where: short stacking energy: -134.103 Base-Backbone interact. energy: -0.327 local terms energy: -138.583806 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -17.842 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: 299 Temperature: 1.000000 Total energy: -459.140663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.140663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.140663 (E_RNA) where: Base-Base interactions energy: -332.118 where: short stacking energy: -133.762 Base-Backbone interact. energy: -0.018 local terms energy: -127.004455 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -438.790495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.790495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.790495 (E_RNA) where: Base-Base interactions energy: -316.654 where: short stacking energy: -140.803 Base-Backbone interact. energy: -1.431 local terms energy: -120.706327 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -443.712843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.712843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.712843 (E_RNA) where: Base-Base interactions energy: -320.423 where: short stacking energy: -130.197 Base-Backbone interact. energy: -0.144 local terms energy: -123.145691 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -32.627 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: 299 Temperature: 1.150000 Total energy: -419.780371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.780371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.780371 (E_RNA) where: Base-Base interactions energy: -293.892 where: short stacking energy: -113.901 Base-Backbone interact. energy: -0.124 local terms energy: -125.764271 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -30.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -430.747028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.747028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.747028 (E_RNA) where: Base-Base interactions energy: -308.386 where: short stacking energy: -120.657 Base-Backbone interact. energy: -0.815 local terms energy: -121.546454 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -15.749 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: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -353.890505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.890505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.890505 (E_RNA) where: Base-Base interactions energy: -231.493 where: short stacking energy: -100.180 Base-Backbone interact. energy: -0.758 local terms energy: -121.638916 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -268.810010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.810010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.810010 (E_RNA) where: Base-Base interactions energy: -181.632 where: short stacking energy: -76.907 Base-Backbone interact. energy: 1.072 local terms energy: -88.249888 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -13.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -213.860887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.860887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.860887 (E_RNA) where: Base-Base interactions energy: -127.303 where: short stacking energy: -64.229 Base-Backbone interact. energy: -0.664 local terms energy: -85.894389 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -4.556 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: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -473.412033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.412033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.412033 (E_RNA) where: Base-Base interactions energy: -341.800 where: short stacking energy: -131.081 Base-Backbone interact. energy: -0.145 local terms energy: -131.467287 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -474.529968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.529968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.529968 (E_RNA) where: Base-Base interactions energy: -330.845 where: short stacking energy: -139.135 Base-Backbone interact. energy: -0.165 local terms energy: -143.520281 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -445.236134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.236134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.236134 (E_RNA) where: Base-Base interactions energy: -308.407 where: short stacking energy: -131.506 Base-Backbone interact. energy: -0.256 local terms energy: -136.572688 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -461.082806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.082806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.082806 (E_RNA) where: Base-Base interactions energy: -333.631 where: short stacking energy: -137.509 Base-Backbone interact. energy: -0.022 local terms energy: -127.429960 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -443.424971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.424971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.424971 (E_RNA) where: Base-Base interactions energy: -318.629 where: short stacking energy: -143.330 Base-Backbone interact. energy: 1.182 local terms energy: -125.978707 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -412.702167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.702167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.702167 (E_RNA) where: Base-Base interactions energy: -293.415 where: short stacking energy: -112.302 Base-Backbone interact. energy: -0.530 local terms energy: -118.757057 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -29.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -411.255101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.255101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.255101 (E_RNA) where: Base-Base interactions energy: -290.117 where: short stacking energy: -120.693 Base-Backbone interact. energy: -0.483 local terms energy: -120.655316 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -350.289152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.289152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.289152 (E_RNA) where: Base-Base interactions energy: -244.132 where: short stacking energy: -102.978 Base-Backbone interact. energy: -0.788 local terms energy: -105.368797 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -16.894 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: 300 Temperature: 1.300000 Total energy: -245.451867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.451867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.451867 (E_RNA) where: Base-Base interactions energy: -155.939 where: short stacking energy: -86.557 Base-Backbone interact. energy: 0.069 local terms energy: -89.582159 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -16.640 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: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -224.101714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.101714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.101714 (E_RNA) where: Base-Base interactions energy: -127.647 where: short stacking energy: -66.360 Base-Backbone interact. energy: -0.265 local terms energy: -96.190127 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -16.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -474.134360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.134360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.134360 (E_RNA) where: Base-Base interactions energy: -342.048 where: short stacking energy: -141.308 Base-Backbone interact. energy: -0.317 local terms energy: -131.769890 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -453.192600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.192600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.192600 (E_RNA) where: Base-Base interactions energy: -329.499 where: short stacking energy: -127.463 Base-Backbone interact. energy: -0.109 local terms energy: -123.583931 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -33.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -453.964312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.964312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.964312 (E_RNA) where: Base-Base interactions energy: -315.337 where: short stacking energy: -133.670 Base-Backbone interact. energy: -0.725 local terms energy: -137.902877 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -457.152793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.152793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.152793 (E_RNA) where: Base-Base interactions energy: -322.085 where: short stacking energy: -139.625 Base-Backbone interact. energy: -0.621 local terms energy: -134.446240 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -37.243 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: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -453.770659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.770659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.770659 (E_RNA) where: Base-Base interactions energy: -331.156 where: short stacking energy: -134.946 Base-Backbone interact. energy: -0.180 local terms energy: -122.435235 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -36.382 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: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -421.958904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.958904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.958904 (E_RNA) where: Base-Base interactions energy: -301.006 where: short stacking energy: -122.957 Base-Backbone interact. energy: -0.096 local terms energy: -120.856879 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -31.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -398.522143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.522143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.522143 (E_RNA) where: Base-Base interactions energy: -299.978 where: short stacking energy: -113.856 Base-Backbone interact. energy: -0.166 local terms energy: -98.378033 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -22.709 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: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -352.835181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.835181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.835181 (E_RNA) where: Base-Base interactions energy: -243.559 where: short stacking energy: -105.431 Base-Backbone interact. energy: -0.678 local terms energy: -108.598541 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -26.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -250.505000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.505000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.505000 (E_RNA) where: Base-Base interactions energy: -157.372 where: short stacking energy: -74.109 Base-Backbone interact. energy: -0.291 local terms energy: -92.841870 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -11.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -254.012371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.012371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.012371 (E_RNA) where: Base-Base interactions energy: -160.281 where: short stacking energy: -74.977 Base-Backbone interact. energy: -1.021 local terms energy: -92.709999 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -16.061 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: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -489.715200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.715200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.715200 (E_RNA) where: Base-Base interactions energy: -346.945 where: short stacking energy: -133.358 Base-Backbone interact. energy: -1.147 local terms energy: -141.622742 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -470.257748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.257748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.257748 (E_RNA) where: Base-Base interactions energy: -323.329 where: short stacking energy: -128.213 Base-Backbone interact. energy: -0.426 local terms energy: -146.502659 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -450.026262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.026262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.026262 (E_RNA) where: Base-Base interactions energy: -318.675 where: short stacking energy: -132.041 Base-Backbone interact. energy: -0.110 local terms energy: -131.241397 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -13.355 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: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -445.142654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.142654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.142654 (E_RNA) where: Base-Base interactions energy: -315.059 where: short stacking energy: -127.183 Base-Backbone interact. energy: -0.001 local terms energy: -130.082287 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -435.531123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.531123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.531123 (E_RNA) where: Base-Base interactions energy: -309.822 where: short stacking energy: -126.464 Base-Backbone interact. energy: -0.540 local terms energy: -125.169937 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -30.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -433.777260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.777260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.777260 (E_RNA) where: Base-Base interactions energy: -315.213 where: short stacking energy: -119.228 Base-Backbone interact. energy: -0.108 local terms energy: -118.456307 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -18.960 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: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -397.486496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.486496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.486496 (E_RNA) where: Base-Base interactions energy: -280.753 where: short stacking energy: -111.355 Base-Backbone interact. energy: 0.266 local terms energy: -116.999393 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -24.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -343.923048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.923048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.923048 (E_RNA) where: Base-Base interactions energy: -243.790 where: short stacking energy: -106.125 Base-Backbone interact. energy: -0.083 local terms energy: -100.050327 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -30.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -273.405570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.405570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.405570 (E_RNA) where: Base-Base interactions energy: -171.313 where: short stacking energy: -78.800 Base-Backbone interact. energy: -0.299 local terms energy: -101.793002 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -16.208 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: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -251.162215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.162215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.162215 (E_RNA) where: Base-Base interactions energy: -165.696 where: short stacking energy: -70.593 Base-Backbone interact. energy: 3.846 local terms energy: -89.311395 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -9.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -480.538768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.538768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.538768 (E_RNA) where: Base-Base interactions energy: -336.305 where: short stacking energy: -140.019 Base-Backbone interact. energy: -0.004 local terms energy: -144.229803 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -452.297061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.297061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.297061 (E_RNA) where: Base-Base interactions energy: -323.973 where: short stacking energy: -130.002 Base-Backbone interact. energy: -0.118 local terms energy: -128.206020 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -29.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -452.142077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.142077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.142077 (E_RNA) where: Base-Base interactions energy: -310.423 where: short stacking energy: -133.966 Base-Backbone interact. energy: -0.260 local terms energy: -141.459088 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -40.114 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: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -452.873769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.873769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.873769 (E_RNA) where: Base-Base interactions energy: -324.309 where: short stacking energy: -132.821 Base-Backbone interact. energy: -0.148 local terms energy: -128.417505 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -32.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -437.904064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.904064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.904064 (E_RNA) where: Base-Base interactions energy: -297.573 where: short stacking energy: -123.478 Base-Backbone interact. energy: -0.465 local terms energy: -139.866248 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -436.132088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.132088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.132088 (E_RNA) where: Base-Base interactions energy: -305.726 where: short stacking energy: -130.945 Base-Backbone interact. energy: -1.699 local terms energy: -128.707506 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -32.738 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: 303 Temperature: 1.200000 Total energy: -402.022086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.022086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.022086 (E_RNA) where: Base-Base interactions energy: -281.039 where: short stacking energy: -117.852 Base-Backbone interact. energy: -1.111 local terms energy: -119.872131 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -31.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -335.374486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.374486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.374486 (E_RNA) where: Base-Base interactions energy: -229.938 where: short stacking energy: -105.542 Base-Backbone interact. energy: 0.196 local terms energy: -105.632785 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -24.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -273.496555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.496555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.496555 (E_RNA) where: Base-Base interactions energy: -183.470 where: short stacking energy: -88.883 Base-Backbone interact. energy: -0.121 local terms energy: -89.905643 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -20.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -249.916610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.916610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.916610 (E_RNA) where: Base-Base interactions energy: -150.805 where: short stacking energy: -82.949 Base-Backbone interact. energy: -0.144 local terms energy: -98.967073 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -19.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -475.018447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.018447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.018447 (E_RNA) where: Base-Base interactions energy: -330.985 where: short stacking energy: -136.199 Base-Backbone interact. energy: 1.391 local terms energy: -145.424866 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -463.041848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.041848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.041848 (E_RNA) where: Base-Base interactions energy: -331.003 where: short stacking energy: -142.847 Base-Backbone interact. energy: -0.016 local terms energy: -132.022690 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -460.698454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.698454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.698454 (E_RNA) where: Base-Base interactions energy: -317.814 where: short stacking energy: -135.773 Base-Backbone interact. energy: -0.158 local terms energy: -142.726897 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -447.435903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.435903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.435903 (E_RNA) where: Base-Base interactions energy: -325.589 where: short stacking energy: -127.573 Base-Backbone interact. energy: 3.487 local terms energy: -125.334388 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -33.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -438.314543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.314543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.314543 (E_RNA) where: Base-Base interactions energy: -324.140 where: short stacking energy: -122.190 Base-Backbone interact. energy: -0.062 local terms energy: -114.112728 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -27.173 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: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -432.516392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.516392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.516392 (E_RNA) where: Base-Base interactions energy: -306.992 where: short stacking energy: -125.201 Base-Backbone interact. energy: -0.057 local terms energy: -125.466878 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -33.376 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: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -409.716485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.716485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.716485 (E_RNA) where: Base-Base interactions energy: -291.710 where: short stacking energy: -122.660 Base-Backbone interact. energy: 0.545 local terms energy: -118.550709 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -332.950401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.950401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.950401 (E_RNA) where: Base-Base interactions energy: -230.739 where: short stacking energy: -103.500 Base-Backbone interact. energy: -0.761 local terms energy: -101.451185 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -23.549 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: 304 Temperature: 1.300000 Total energy: -264.553919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.553919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.553919 (E_RNA) where: Base-Base interactions energy: -166.577 where: short stacking energy: -76.143 Base-Backbone interact. energy: -0.233 local terms energy: -97.744803 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -16.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -257.562457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.562457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.562457 (E_RNA) where: Base-Base interactions energy: -153.693 where: short stacking energy: -74.993 Base-Backbone interact. energy: 0.416 local terms energy: -104.285067 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -20.303 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: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -476.882022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.882022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.882022 (E_RNA) where: Base-Base interactions energy: -339.560 where: short stacking energy: -130.839 Base-Backbone interact. energy: 0.662 local terms energy: -137.983648 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -463.590855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.590855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.590855 (E_RNA) where: Base-Base interactions energy: -328.256 where: short stacking energy: -141.480 Base-Backbone interact. energy: -1.058 local terms energy: -134.277699 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -464.634710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.634710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.634710 (E_RNA) where: Base-Base interactions energy: -320.865 where: short stacking energy: -137.482 Base-Backbone interact. energy: -0.502 local terms energy: -143.267231 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -446.381204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.381204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.381204 (E_RNA) where: Base-Base interactions energy: -310.165 where: short stacking energy: -124.931 Base-Backbone interact. energy: 0.345 local terms energy: -136.561157 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -23.068 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: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -436.682952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.682952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.682952 (E_RNA) where: Base-Base interactions energy: -297.948 where: short stacking energy: -134.085 Base-Backbone interact. energy: -0.132 local terms energy: -138.602470 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -442.760359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.760359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.760359 (E_RNA) where: Base-Base interactions energy: -314.852 where: short stacking energy: -129.366 Base-Backbone interact. energy: 0.875 local terms energy: -128.782938 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -408.058679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.058679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.058679 (E_RNA) where: Base-Base interactions energy: -288.158 where: short stacking energy: -111.189 Base-Backbone interact. energy: -0.556 local terms energy: -119.345218 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -30.014 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: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -342.953244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.953244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.953244 (E_RNA) where: Base-Base interactions energy: -252.153 where: short stacking energy: -110.869 Base-Backbone interact. energy: -0.260 local terms energy: -90.540427 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -4.196 tors. eta vs tors. theta energy: -20.534 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: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -268.342720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.342720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.342720 (E_RNA) where: Base-Base interactions energy: -177.942 where: short stacking energy: -89.496 Base-Backbone interact. energy: 0.128 local terms energy: -90.529018 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -14.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -254.805619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.805619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.805619 (E_RNA) where: Base-Base interactions energy: -152.046 where: short stacking energy: -75.368 Base-Backbone interact. energy: -0.072 local terms energy: -102.687823 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -18.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -484.837519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.837519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.837519 (E_RNA) where: Base-Base interactions energy: -343.121 where: short stacking energy: -142.805 Base-Backbone interact. energy: -0.013 local terms energy: -141.704017 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -39.831 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: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -468.816547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.816547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.816547 (E_RNA) where: Base-Base interactions energy: -336.585 where: short stacking energy: -137.767 Base-Backbone interact. energy: -0.389 local terms energy: -131.842409 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -459.329295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.329295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.329295 (E_RNA) where: Base-Base interactions energy: -319.730 where: short stacking energy: -140.895 Base-Backbone interact. energy: -0.046 local terms energy: -139.552958 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -441.569787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.569787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.569787 (E_RNA) where: Base-Base interactions energy: -319.245 where: short stacking energy: -119.550 Base-Backbone interact. energy: -0.249 local terms energy: -122.076129 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -16.853 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: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -447.829970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.829970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.829970 (E_RNA) where: Base-Base interactions energy: -314.219 where: short stacking energy: -129.402 Base-Backbone interact. energy: -0.660 local terms energy: -132.951563 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -434.449911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.449911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.449911 (E_RNA) where: Base-Base interactions energy: -313.373 where: short stacking energy: -121.912 Base-Backbone interact. energy: -0.347 local terms energy: -120.729536 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -418.572147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.572147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.572147 (E_RNA) where: Base-Base interactions energy: -297.505 where: short stacking energy: -112.943 Base-Backbone interact. energy: -0.003 local terms energy: -121.063894 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -33.836 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: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -342.994455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.994455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.994455 (E_RNA) where: Base-Base interactions energy: -231.075 where: short stacking energy: -102.679 Base-Backbone interact. energy: 0.588 local terms energy: -112.507359 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -24.370 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: 306 Temperature: 1.300000 Total energy: -273.254471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.254471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.254471 (E_RNA) where: Base-Base interactions energy: -180.023 where: short stacking energy: -80.334 Base-Backbone interact. energy: -0.143 local terms energy: -93.088405 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -16.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -267.306755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.306755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.306755 (E_RNA) where: Base-Base interactions energy: -170.918 where: short stacking energy: -72.458 Base-Backbone interact. energy: -0.697 local terms energy: -95.691576 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -17.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -475.709123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.709123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.709123 (E_RNA) where: Base-Base interactions energy: -333.388 where: short stacking energy: -138.219 Base-Backbone interact. energy: -0.300 local terms energy: -142.021663 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -465.727135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.727135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.727135 (E_RNA) where: Base-Base interactions energy: -334.632 where: short stacking energy: -136.590 Base-Backbone interact. energy: -0.016 local terms energy: -131.078445 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -33.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -467.149264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.149264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.149264 (E_RNA) where: Base-Base interactions energy: -326.223 where: short stacking energy: -132.799 Base-Backbone interact. energy: -0.036 local terms energy: -140.889884 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -23.024 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: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -439.029950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.029950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.029950 (E_RNA) where: Base-Base interactions energy: -300.705 where: short stacking energy: -125.301 Base-Backbone interact. energy: -0.909 local terms energy: -137.416440 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -30.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -445.511792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.511792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.511792 (E_RNA) where: Base-Base interactions energy: -320.003 where: short stacking energy: -137.476 Base-Backbone interact. energy: -0.640 local terms energy: -124.869256 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -435.636403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.636403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.636403 (E_RNA) where: Base-Base interactions energy: -303.080 where: short stacking energy: -130.990 Base-Backbone interact. energy: -0.897 local terms energy: -131.659509 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -38.688 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: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -414.617702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.617702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.617702 (E_RNA) where: Base-Base interactions energy: -303.862 where: short stacking energy: -116.951 Base-Backbone interact. energy: -0.203 local terms energy: -110.552811 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -322.000388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.000388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.000388 (E_RNA) where: Base-Base interactions energy: -214.497 where: short stacking energy: -93.310 Base-Backbone interact. energy: -0.868 local terms energy: -106.635223 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -19.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -286.438317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.438317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.438317 (E_RNA) where: Base-Base interactions energy: -185.186 where: short stacking energy: -81.702 Base-Backbone interact. energy: 0.861 local terms energy: -102.113212 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -16.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -232.778579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.778579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.778579 (E_RNA) where: Base-Base interactions energy: -151.423 where: short stacking energy: -69.651 Base-Backbone interact. energy: -0.346 local terms energy: -81.009036 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -4.401 tors. eta vs tors. theta energy: -15.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -477.174886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.174886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.174886 (E_RNA) where: Base-Base interactions energy: -345.337 where: short stacking energy: -140.521 Base-Backbone interact. energy: -0.237 local terms energy: -131.601020 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -473.664522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.664522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.664522 (E_RNA) where: Base-Base interactions energy: -329.914 where: short stacking energy: -140.990 Base-Backbone interact. energy: -0.626 local terms energy: -143.124737 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -463.331718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.331718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.331718 (E_RNA) where: Base-Base interactions energy: -329.672 where: short stacking energy: -142.170 Base-Backbone interact. energy: -0.784 local terms energy: -132.874763 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -41.136 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: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -439.789282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.789282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.789282 (E_RNA) where: Base-Base interactions energy: -308.772 where: short stacking energy: -128.467 Base-Backbone interact. energy: -0.034 local terms energy: -130.982750 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -17.779 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: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -442.237021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.237021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.237021 (E_RNA) where: Base-Base interactions energy: -319.223 where: short stacking energy: -132.619 Base-Backbone interact. energy: -0.490 local terms energy: -122.524508 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -448.898384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.898384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.898384 (E_RNA) where: Base-Base interactions energy: -326.238 where: short stacking energy: -130.148 Base-Backbone interact. energy: -0.007 local terms energy: -122.653939 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -412.924002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.924002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.924002 (E_RNA) where: Base-Base interactions energy: -294.906 where: short stacking energy: -119.772 Base-Backbone interact. energy: -0.070 local terms energy: -117.948774 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -362.661115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.661115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.661115 (E_RNA) where: Base-Base interactions energy: -258.873 where: short stacking energy: -102.959 Base-Backbone interact. energy: 0.797 local terms energy: -104.584779 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -283.885301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.885301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.885301 (E_RNA) where: Base-Base interactions energy: -184.472 where: short stacking energy: -92.090 Base-Backbone interact. energy: -0.481 local terms energy: -98.931768 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -18.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -241.391947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.391947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.391947 (E_RNA) where: Base-Base interactions energy: -154.694 where: short stacking energy: -67.239 Base-Backbone interact. energy: 2.749 local terms energy: -89.447062 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -11.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -477.466668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.466668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.466668 (E_RNA) where: Base-Base interactions energy: -334.563 where: short stacking energy: -134.206 Base-Backbone interact. energy: -0.369 local terms energy: -142.534136 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -17.882 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: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -474.205139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.205139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.205139 (E_RNA) where: Base-Base interactions energy: -335.495 where: short stacking energy: -143.194 Base-Backbone interact. energy: -0.003 local terms energy: -138.706832 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -16.960 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: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -451.350244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.350244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.350244 (E_RNA) where: Base-Base interactions energy: -318.448 where: short stacking energy: -126.381 Base-Backbone interact. energy: -0.328 local terms energy: -132.574622 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -455.460700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.460700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.460700 (E_RNA) where: Base-Base interactions energy: -321.968 where: short stacking energy: -132.551 Base-Backbone interact. energy: -0.019 local terms energy: -133.472926 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -432.395969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.395969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.395969 (E_RNA) where: Base-Base interactions energy: -306.090 where: short stacking energy: -121.302 Base-Backbone interact. energy: -0.721 local terms energy: -125.584999 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -32.620 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: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -435.068810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.068810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.068810 (E_RNA) where: Base-Base interactions energy: -310.876 where: short stacking energy: -121.776 Base-Backbone interact. energy: -0.033 local terms energy: -124.160233 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -421.644978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.644978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.644978 (E_RNA) where: Base-Base interactions energy: -307.213 where: short stacking energy: -121.180 Base-Backbone interact. energy: -0.048 local terms energy: -114.383722 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -32.276 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: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -350.193956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.193956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.193956 (E_RNA) where: Base-Base interactions energy: -236.744 where: short stacking energy: -105.469 Base-Backbone interact. energy: 0.747 local terms energy: -114.196772 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -25.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -301.961006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.961006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.961006 (E_RNA) where: Base-Base interactions energy: -187.921 where: short stacking energy: -86.144 Base-Backbone interact. energy: -0.097 local terms energy: -113.943321 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -24.135 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: 309 Temperature: 1.350000 Total energy: -240.637885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.637885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.637885 (E_RNA) where: Base-Base interactions energy: -134.819 where: short stacking energy: -61.710 Base-Backbone interact. energy: -0.613 local terms energy: -105.205540 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -13.963 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: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -469.584360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.584360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.584360 (E_RNA) where: Base-Base interactions energy: -329.664 where: short stacking energy: -137.599 Base-Backbone interact. energy: -0.343 local terms energy: -139.577689 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -22.765 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: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -469.514966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.514966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.514966 (E_RNA) where: Base-Base interactions energy: -329.573 where: short stacking energy: -133.202 Base-Backbone interact. energy: -0.056 local terms energy: -139.885949 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -459.388267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.388267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.388267 (E_RNA) where: Base-Base interactions energy: -322.734 where: short stacking energy: -135.202 Base-Backbone interact. energy: -0.593 local terms energy: -136.062053 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -451.654895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.654895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.654895 (E_RNA) where: Base-Base interactions energy: -313.661 where: short stacking energy: -133.478 Base-Backbone interact. energy: -0.170 local terms energy: -137.824125 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -447.608481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.608481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.608481 (E_RNA) where: Base-Base interactions energy: -314.094 where: short stacking energy: -141.765 Base-Backbone interact. energy: -0.132 local terms energy: -133.382200 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -23.719 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: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -418.301530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.301530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.301530 (E_RNA) where: Base-Base interactions energy: -305.384 where: short stacking energy: -119.875 Base-Backbone interact. energy: 1.560 local terms energy: -114.477438 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -31.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -394.067797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.067797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.067797 (E_RNA) where: Base-Base interactions energy: -284.840 where: short stacking energy: -111.962 Base-Backbone interact. energy: -0.046 local terms energy: -109.181945 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -5.126 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: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -358.710258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.710258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.710258 (E_RNA) where: Base-Base interactions energy: -240.190 where: short stacking energy: -103.696 Base-Backbone interact. energy: -0.788 local terms energy: -117.731630 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -33.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -284.724752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.724752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.724752 (E_RNA) where: Base-Base interactions energy: -175.861 where: short stacking energy: -77.618 Base-Backbone interact. energy: -1.606 local terms energy: -107.257428 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -21.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -236.856715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.856715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.856715 (E_RNA) where: Base-Base interactions energy: -148.736 where: short stacking energy: -72.502 Base-Backbone interact. energy: -0.418 local terms energy: -87.702667 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -5.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -474.118838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.118838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.118838 (E_RNA) where: Base-Base interactions energy: -337.413 where: short stacking energy: -134.454 Base-Backbone interact. energy: -0.938 local terms energy: -135.767672 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -18.865 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: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -471.781868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.781868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.781868 (E_RNA) where: Base-Base interactions energy: -335.898 where: short stacking energy: -141.102 Base-Backbone interact. energy: -0.027 local terms energy: -135.856511 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -452.424649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.424649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.424649 (E_RNA) where: Base-Base interactions energy: -320.713 where: short stacking energy: -145.045 Base-Backbone interact. energy: -0.692 local terms energy: -131.018988 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -41.681 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: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -445.849598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.849598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.849598 (E_RNA) where: Base-Base interactions energy: -303.584 where: short stacking energy: -122.189 Base-Backbone interact. energy: -0.294 local terms energy: -141.971529 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -440.351140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.351140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.351140 (E_RNA) where: Base-Base interactions energy: -307.511 where: short stacking energy: -128.586 Base-Backbone interact. energy: -1.047 local terms energy: -131.793404 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -33.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -416.200369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.200369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.200369 (E_RNA) where: Base-Base interactions energy: -287.773 where: short stacking energy: -116.392 Base-Backbone interact. energy: -0.660 local terms energy: -127.766920 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -31.715 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: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -411.608008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.608008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.608008 (E_RNA) where: Base-Base interactions energy: -298.912 where: short stacking energy: -115.932 Base-Backbone interact. energy: -0.645 local terms energy: -112.050616 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -14.432 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -355.557938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.557938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.557938 (E_RNA) where: Base-Base interactions energy: -237.943 where: short stacking energy: -108.401 Base-Backbone interact. energy: -0.027 local terms energy: -117.587726 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -24.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -284.874767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.874767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.874767 (E_RNA) where: Base-Base interactions energy: -192.135 where: short stacking energy: -80.356 Base-Backbone interact. energy: -0.928 local terms energy: -91.811665 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -19.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -248.013926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.013926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.013926 (E_RNA) where: Base-Base interactions energy: -143.257 where: short stacking energy: -58.424 Base-Backbone interact. energy: -0.181 local terms energy: -104.576419 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -9.972 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: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -476.817062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.817062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.817062 (E_RNA) where: Base-Base interactions energy: -338.521 where: short stacking energy: -132.246 Base-Backbone interact. energy: -0.661 local terms energy: -137.635044 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -38.989 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: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -474.373805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.373805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.373805 (E_RNA) where: Base-Base interactions energy: -330.620 where: short stacking energy: -140.330 Base-Backbone interact. energy: -0.389 local terms energy: -143.364658 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -453.565833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.565833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.565833 (E_RNA) where: Base-Base interactions energy: -312.209 where: short stacking energy: -136.996 Base-Backbone interact. energy: -1.020 local terms energy: -140.336559 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -38.220 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: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -435.068293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.068293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.068293 (E_RNA) where: Base-Base interactions energy: -304.353 where: short stacking energy: -123.307 Base-Backbone interact. energy: 1.814 local terms energy: -132.529129 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -34.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -422.071202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.071202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.071202 (E_RNA) where: Base-Base interactions energy: -290.810 where: short stacking energy: -132.524 Base-Backbone interact. energy: 0.241 local terms energy: -131.502486 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -412.843170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.843170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.843170 (E_RNA) where: Base-Base interactions energy: -290.222 where: short stacking energy: -100.116 Base-Backbone interact. energy: -0.057 local terms energy: -122.564427 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -25.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -408.720327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.720327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.720327 (E_RNA) where: Base-Base interactions energy: -294.173 where: short stacking energy: -126.862 Base-Backbone interact. energy: -0.115 local terms energy: -114.431952 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -14.680 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: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -340.500551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.500551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.500551 (E_RNA) where: Base-Base interactions energy: -227.698 where: short stacking energy: -97.269 Base-Backbone interact. energy: -2.385 local terms energy: -110.417380 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -21.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -241.990818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.990818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.990818 (E_RNA) where: Base-Base interactions energy: -141.637 where: short stacking energy: -59.844 Base-Backbone interact. energy: 1.876 local terms energy: -102.230295 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -12.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -256.342113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.342113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.342113 (E_RNA) where: Base-Base interactions energy: -175.658 where: short stacking energy: -66.792 Base-Backbone interact. energy: 0.086 local terms energy: -80.769837 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -3.175 tors. eta vs tors. theta energy: -13.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -473.858946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.858946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.858946 (E_RNA) where: Base-Base interactions energy: -322.595 where: short stacking energy: -139.351 Base-Backbone interact. energy: -0.741 local terms energy: -150.523283 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -41.899 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: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -469.333794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.333794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.333794 (E_RNA) where: Base-Base interactions energy: -335.193 where: short stacking energy: -142.156 Base-Backbone interact. energy: -0.003 local terms energy: -134.138622 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -40.908 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: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -467.681171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.681171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.681171 (E_RNA) where: Base-Base interactions energy: -336.897 where: short stacking energy: -139.775 Base-Backbone interact. energy: 0.880 local terms energy: -131.664393 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -457.195612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.195612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.195612 (E_RNA) where: Base-Base interactions energy: -327.046 where: short stacking energy: -123.367 Base-Backbone interact. energy: -0.951 local terms energy: -129.198763 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -430.557861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.557861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.557861 (E_RNA) where: Base-Base interactions energy: -302.347 where: short stacking energy: -132.892 Base-Backbone interact. energy: -0.015 local terms energy: -128.196103 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -36.030 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: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -419.335532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.335532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.335532 (E_RNA) where: Base-Base interactions energy: -297.155 where: short stacking energy: -117.679 Base-Backbone interact. energy: -0.433 local terms energy: -121.746873 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -29.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -415.351423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.351423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.351423 (E_RNA) where: Base-Base interactions energy: -297.198 where: short stacking energy: -117.434 Base-Backbone interact. energy: -0.109 local terms energy: -118.044523 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -10.568 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: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -357.183514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.183514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.183514 (E_RNA) where: Base-Base interactions energy: -229.738 where: short stacking energy: -100.535 Base-Backbone interact. energy: -0.104 local terms energy: -127.341319 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -31.162 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: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -252.821119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.821119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.821119 (E_RNA) where: Base-Base interactions energy: -153.437 where: short stacking energy: -75.020 Base-Backbone interact. energy: 0.966 local terms energy: -100.350426 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -12.097 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: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -257.863889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.863889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.863889 (E_RNA) where: Base-Base interactions energy: -166.362 where: short stacking energy: -81.551 Base-Backbone interact. energy: -0.287 local terms energy: -91.214456 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -18.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -461.266518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.266518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.266518 (E_RNA) where: Base-Base interactions energy: -322.679 where: short stacking energy: -130.718 Base-Backbone interact. energy: -0.009 local terms energy: -138.578352 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -33.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -472.459267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.459267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.459267 (E_RNA) where: Base-Base interactions energy: -327.604 where: short stacking energy: -128.036 Base-Backbone interact. energy: -0.710 local terms energy: -144.144793 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -38.378 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: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -457.050797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.050797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.050797 (E_RNA) where: Base-Base interactions energy: -322.875 where: short stacking energy: -127.081 Base-Backbone interact. energy: -0.228 local terms energy: -133.948389 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -453.842544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.842544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.842544 (E_RNA) where: Base-Base interactions energy: -317.271 where: short stacking energy: -115.419 Base-Backbone interact. energy: -0.555 local terms energy: -136.016611 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -429.436999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.436999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.436999 (E_RNA) where: Base-Base interactions energy: -302.973 where: short stacking energy: -121.686 Base-Backbone interact. energy: -1.475 local terms energy: -124.988522 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -26.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -427.001077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.001077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.001077 (E_RNA) where: Base-Base interactions energy: -298.815 where: short stacking energy: -127.182 Base-Backbone interact. energy: -0.021 local terms energy: -128.165217 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -34.915 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: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -413.831758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.831758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.831758 (E_RNA) where: Base-Base interactions energy: -298.063 where: short stacking energy: -115.997 Base-Backbone interact. energy: -0.058 local terms energy: -115.711253 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -14.898 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: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -349.365739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.365739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.365739 (E_RNA) where: Base-Base interactions energy: -239.153 where: short stacking energy: -98.849 Base-Backbone interact. energy: -1.006 local terms energy: -109.207521 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -22.964 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: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -242.175883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.175883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.175883 (E_RNA) where: Base-Base interactions energy: -153.514 where: short stacking energy: -70.412 Base-Backbone interact. energy: -0.198 local terms energy: -88.463935 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -6.617 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: 314 Temperature: 1.350000 Total energy: -285.158722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.158722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.158722 (E_RNA) where: Base-Base interactions energy: -179.021 where: short stacking energy: -94.390 Base-Backbone interact. energy: -0.408 local terms energy: -105.730116 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -21.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -470.380245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.380245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.380245 (E_RNA) where: Base-Base interactions energy: -329.543 where: short stacking energy: -137.377 Base-Backbone interact. energy: 0.353 local terms energy: -141.190322 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -460.006040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.006040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.006040 (E_RNA) where: Base-Base interactions energy: -325.455 where: short stacking energy: -136.719 Base-Backbone interact. energy: -1.107 local terms energy: -133.443927 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -20.916 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: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -456.071513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.071513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.071513 (E_RNA) where: Base-Base interactions energy: -313.372 where: short stacking energy: -130.649 Base-Backbone interact. energy: -0.242 local terms energy: -142.457905 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -446.755099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.755099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.755099 (E_RNA) where: Base-Base interactions energy: -315.745 where: short stacking energy: -126.880 Base-Backbone interact. energy: -0.067 local terms energy: -130.943207 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -423.207129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.207129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.207129 (E_RNA) where: Base-Base interactions energy: -303.002 where: short stacking energy: -119.912 Base-Backbone interact. energy: -0.782 local terms energy: -119.422546 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -30.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -433.826361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.826361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.826361 (E_RNA) where: Base-Base interactions energy: -312.417 where: short stacking energy: -136.738 Base-Backbone interact. energy: -0.150 local terms energy: -121.258676 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -397.680947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.680947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.680947 (E_RNA) where: Base-Base interactions energy: -291.367 where: short stacking energy: -103.584 Base-Backbone interact. energy: -0.389 local terms energy: -105.924591 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -27.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -350.774854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.774854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.774854 (E_RNA) where: Base-Base interactions energy: -248.920 where: short stacking energy: -106.187 Base-Backbone interact. energy: -1.011 local terms energy: -100.844185 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -23.835 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: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -249.508403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.508403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.508403 (E_RNA) where: Base-Base interactions energy: -147.666 where: short stacking energy: -66.141 Base-Backbone interact. energy: -1.162 local terms energy: -100.680725 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -11.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -277.576543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.576543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.576543 (E_RNA) where: Base-Base interactions energy: -184.291 where: short stacking energy: -86.854 Base-Backbone interact. energy: -1.256 local terms energy: -92.030310 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -20.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -462.271690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.271690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.271690 (E_RNA) where: Base-Base interactions energy: -319.878 where: short stacking energy: -126.592 Base-Backbone interact. energy: -1.106 local terms energy: -141.287586 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -463.209702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.209702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.209702 (E_RNA) where: Base-Base interactions energy: -333.807 where: short stacking energy: -137.436 Base-Backbone interact. energy: -0.070 local terms energy: -129.333457 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -38.529 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: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -451.362207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.362207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.362207 (E_RNA) where: Base-Base interactions energy: -313.779 where: short stacking energy: -113.250 Base-Backbone interact. energy: -0.486 local terms energy: -137.097227 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -438.498254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.498254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.498254 (E_RNA) where: Base-Base interactions energy: -302.906 where: short stacking energy: -125.378 Base-Backbone interact. energy: 0.305 local terms energy: -135.896607 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -39.265 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: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -446.604665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.604665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.604665 (E_RNA) where: Base-Base interactions energy: -319.217 where: short stacking energy: -129.298 Base-Backbone interact. energy: -0.254 local terms energy: -127.133781 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -423.472270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.472270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.472270 (E_RNA) where: Base-Base interactions energy: -300.968 where: short stacking energy: -119.802 Base-Backbone interact. energy: -0.209 local terms energy: -122.296167 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -425.214585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.214585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.214585 (E_RNA) where: Base-Base interactions energy: -303.450 where: short stacking energy: -129.421 Base-Backbone interact. energy: -0.910 local terms energy: -120.854486 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -14.871 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: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -358.838441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.838441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.838441 (E_RNA) where: Base-Base interactions energy: -244.789 where: short stacking energy: -104.610 Base-Backbone interact. energy: -0.258 local terms energy: -113.791218 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -27.938 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: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -257.240329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.240329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.240329 (E_RNA) where: Base-Base interactions energy: -176.753 where: short stacking energy: -77.803 Base-Backbone interact. energy: -0.502 local terms energy: -79.985436 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -12.153 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: 316 Temperature: 1.350000 Total energy: -246.016125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.016125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.016125 (E_RNA) where: Base-Base interactions energy: -150.005 where: short stacking energy: -53.800 Base-Backbone interact. energy: -2.716 local terms energy: -93.295522 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -12.374 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: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -460.144278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.144278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.144278 (E_RNA) where: Base-Base interactions energy: -321.501 where: short stacking energy: -126.702 Base-Backbone interact. energy: -0.094 local terms energy: -138.549205 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -34.674 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: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -451.994450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.994450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.994450 (E_RNA) where: Base-Base interactions energy: -317.016 where: short stacking energy: -122.996 Base-Backbone interact. energy: -1.982 local terms energy: -132.996910 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -35.745 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: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -450.546302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.546302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.546302 (E_RNA) where: Base-Base interactions energy: -317.746 where: short stacking energy: -128.716 Base-Backbone interact. energy: -0.264 local terms energy: -132.536064 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -447.942889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.942889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.942889 (E_RNA) where: Base-Base interactions energy: -321.550 where: short stacking energy: -130.370 Base-Backbone interact. energy: -0.447 local terms energy: -125.946255 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -424.205172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.205172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.205172 (E_RNA) where: Base-Base interactions energy: -308.678 where: short stacking energy: -128.332 Base-Backbone interact. energy: -0.327 local terms energy: -115.200002 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -32.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -431.712708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.712708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.712708 (E_RNA) where: Base-Base interactions energy: -308.058 where: short stacking energy: -123.699 Base-Backbone interact. energy: -0.269 local terms energy: -123.385733 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -412.771691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.771691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.771691 (E_RNA) where: Base-Base interactions energy: -306.640 where: short stacking energy: -114.615 Base-Backbone interact. energy: -0.434 local terms energy: -105.697445 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -29.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -382.992428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.992428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.992428 (E_RNA) where: Base-Base interactions energy: -262.336 where: short stacking energy: -112.938 Base-Backbone interact. energy: -0.107 local terms energy: -120.549398 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -297.201678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.201678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.201678 (E_RNA) where: Base-Base interactions energy: -200.258 where: short stacking energy: -79.290 Base-Backbone interact. energy: -0.277 local terms energy: -96.666978 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -23.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -221.173732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.173732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.173732 (E_RNA) where: Base-Base interactions energy: -126.589 where: short stacking energy: -63.934 Base-Backbone interact. energy: 1.071 local terms energy: -95.655839 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -13.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -474.391920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.391920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.391920 (E_RNA) where: Base-Base interactions energy: -343.532 where: short stacking energy: -140.462 Base-Backbone interact. energy: 0.430 local terms energy: -131.289830 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -34.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -464.012250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.012250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.012250 (E_RNA) where: Base-Base interactions energy: -338.506 where: short stacking energy: -122.723 Base-Backbone interact. energy: -0.107 local terms energy: -125.399831 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -29.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -465.630291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.630291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.630291 (E_RNA) where: Base-Base interactions energy: -322.102 where: short stacking energy: -140.814 Base-Backbone interact. energy: -0.787 local terms energy: -142.742001 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -458.481367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.481367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.481367 (E_RNA) where: Base-Base interactions energy: -323.009 where: short stacking energy: -135.162 Base-Backbone interact. energy: -0.005 local terms energy: -135.467109 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -16.561 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: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -430.553761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.553761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.553761 (E_RNA) where: Base-Base interactions energy: -307.998 where: short stacking energy: -123.254 Base-Backbone interact. energy: -0.028 local terms energy: -122.528014 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -14.840 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: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -423.447380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.447380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.447380 (E_RNA) where: Base-Base interactions energy: -300.862 where: short stacking energy: -119.770 Base-Backbone interact. energy: -0.558 local terms energy: -122.027878 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -30.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -402.191175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.191175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.191175 (E_RNA) where: Base-Base interactions energy: -290.528 where: short stacking energy: -114.187 Base-Backbone interact. energy: -0.238 local terms energy: -111.425532 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -12.661 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -31.701 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: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -398.495200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.495200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.495200 (E_RNA) where: Base-Base interactions energy: -278.567 where: short stacking energy: -111.694 Base-Backbone interact. energy: -0.977 local terms energy: -118.950665 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -30.469 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: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -310.963086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.963086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.963086 (E_RNA) where: Base-Base interactions energy: -211.697 where: short stacking energy: -90.131 Base-Backbone interact. energy: -1.454 local terms energy: -97.811843 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -15.918 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: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -227.128122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.128122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.128122 (E_RNA) where: Base-Base interactions energy: -138.606 where: short stacking energy: -67.153 Base-Backbone interact. energy: -1.047 local terms energy: -87.475220 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -16.593 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: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -465.617109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.617109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.617109 (E_RNA) where: Base-Base interactions energy: -325.922 where: short stacking energy: -131.462 Base-Backbone interact. energy: -0.121 local terms energy: -139.573989 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -470.361930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.361930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.361930 (E_RNA) where: Base-Base interactions energy: -330.139 where: short stacking energy: -140.579 Base-Backbone interact. energy: -0.046 local terms energy: -140.176245 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -462.089163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.089163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.089163 (E_RNA) where: Base-Base interactions energy: -327.285 where: short stacking energy: -135.190 Base-Backbone interact. energy: -0.025 local terms energy: -134.779402 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -456.370285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.370285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.370285 (E_RNA) where: Base-Base interactions energy: -315.785 where: short stacking energy: -134.551 Base-Backbone interact. energy: 1.125 local terms energy: -141.710350 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -37.622 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: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -436.771843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.771843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.771843 (E_RNA) where: Base-Base interactions energy: -301.043 where: short stacking energy: -127.795 Base-Backbone interact. energy: 0.532 local terms energy: -136.260975 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -30.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -436.561386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.561386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.561386 (E_RNA) where: Base-Base interactions energy: -305.327 where: short stacking energy: -123.335 Base-Backbone interact. energy: -0.846 local terms energy: -130.387932 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -32.030 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: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -401.302291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.302291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.302291 (E_RNA) where: Base-Base interactions energy: -291.120 where: short stacking energy: -112.017 Base-Backbone interact. energy: -0.299 local terms energy: -109.883434 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -25.335 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: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -325.868003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.868003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.868003 (E_RNA) where: Base-Base interactions energy: -218.279 where: short stacking energy: -93.552 Base-Backbone interact. energy: -0.293 local terms energy: -107.295602 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -22.869 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: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -351.680857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.680857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.680857 (E_RNA) where: Base-Base interactions energy: -246.342 where: short stacking energy: -106.185 Base-Backbone interact. energy: -2.038 local terms energy: -103.300683 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -24.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -238.089029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.089029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.089029 (E_RNA) where: Base-Base interactions energy: -143.640 where: short stacking energy: -74.049 Base-Backbone interact. energy: -0.111 local terms energy: -94.338341 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -12.821 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: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -469.516786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.516786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.516786 (E_RNA) where: Base-Base interactions energy: -327.284 where: short stacking energy: -128.245 Base-Backbone interact. energy: -0.575 local terms energy: -141.658197 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -475.342726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.342726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.342726 (E_RNA) where: Base-Base interactions energy: -331.770 where: short stacking energy: -135.831 Base-Backbone interact. energy: -0.054 local terms energy: -143.517959 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -458.783018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.783018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.783018 (E_RNA) where: Base-Base interactions energy: -322.328 where: short stacking energy: -139.674 Base-Backbone interact. energy: -0.619 local terms energy: -135.835531 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -464.582889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.582889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.582889 (E_RNA) where: Base-Base interactions energy: -337.564 where: short stacking energy: -137.283 Base-Backbone interact. energy: 0.216 local terms energy: -127.234485 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -36.413 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: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -449.062309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.062309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.062309 (E_RNA) where: Base-Base interactions energy: -325.888 where: short stacking energy: -132.712 Base-Backbone interact. energy: -0.660 local terms energy: -122.514479 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -436.853644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.853644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.853644 (E_RNA) where: Base-Base interactions energy: -311.880 where: short stacking energy: -127.362 Base-Backbone interact. energy: -0.189 local terms energy: -124.784606 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -31.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -403.782046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.782046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.782046 (E_RNA) where: Base-Base interactions energy: -289.574 where: short stacking energy: -114.121 Base-Backbone interact. energy: -1.062 local terms energy: -113.145945 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -28.411 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: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -326.890815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.890815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.890815 (E_RNA) where: Base-Base interactions energy: -226.907 where: short stacking energy: -106.028 Base-Backbone interact. energy: -0.139 local terms energy: -99.844497 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -345.484345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.484345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.484345 (E_RNA) where: Base-Base interactions energy: -234.433 where: short stacking energy: -108.721 Base-Backbone interact. energy: -0.066 local terms energy: -110.985127 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -28.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -243.545694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.545694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.545694 (E_RNA) where: Base-Base interactions energy: -148.569 where: short stacking energy: -72.001 Base-Backbone interact. energy: -0.088 local terms energy: -94.887970 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -18.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -487.115934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.115934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.115934 (E_RNA) where: Base-Base interactions energy: -334.675 where: short stacking energy: -144.309 Base-Backbone interact. energy: -1.441 local terms energy: -150.999600 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -468.670249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.670249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.670249 (E_RNA) where: Base-Base interactions energy: -321.034 where: short stacking energy: -126.669 Base-Backbone interact. energy: -0.005 local terms energy: -147.631486 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -459.946201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.946201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.946201 (E_RNA) where: Base-Base interactions energy: -325.411 where: short stacking energy: -142.517 Base-Backbone interact. energy: -0.859 local terms energy: -133.675464 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -468.205978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.205978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.205978 (E_RNA) where: Base-Base interactions energy: -328.640 where: short stacking energy: -140.704 Base-Backbone interact. energy: 0.686 local terms energy: -140.251816 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -447.889567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.889567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.889567 (E_RNA) where: Base-Base interactions energy: -321.965 where: short stacking energy: -131.787 Base-Backbone interact. energy: -0.177 local terms energy: -125.747060 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -36.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -438.521271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.521271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.521271 (E_RNA) where: Base-Base interactions energy: -314.812 where: short stacking energy: -124.582 Base-Backbone interact. energy: 0.826 local terms energy: -124.535677 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -29.509 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: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -404.146718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.146718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.146718 (E_RNA) where: Base-Base interactions energy: -277.050 where: short stacking energy: -109.508 Base-Backbone interact. energy: -0.288 local terms energy: -126.808199 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -358.272676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.272676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.272676 (E_RNA) where: Base-Base interactions energy: -239.783 where: short stacking energy: -102.671 Base-Backbone interact. energy: -0.128 local terms energy: -118.361209 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -28.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -315.595461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.595461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.595461 (E_RNA) where: Base-Base interactions energy: -203.347 where: short stacking energy: -87.272 Base-Backbone interact. energy: -0.261 local terms energy: -111.987313 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -20.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -243.591277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.591277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.591277 (E_RNA) where: Base-Base interactions energy: -149.705 where: short stacking energy: -79.631 Base-Backbone interact. energy: -0.503 local terms energy: -93.383301 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -15.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -462.236708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.236708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.236708 (E_RNA) where: Base-Base interactions energy: -324.227 where: short stacking energy: -135.727 Base-Backbone interact. energy: -0.403 local terms energy: -137.606807 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -466.076866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.076866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.076866 (E_RNA) where: Base-Base interactions energy: -319.932 where: short stacking energy: -137.484 Base-Backbone interact. energy: -0.009 local terms energy: -146.136437 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -474.486034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.486034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.486034 (E_RNA) where: Base-Base interactions energy: -334.700 where: short stacking energy: -137.175 Base-Backbone interact. energy: -0.151 local terms energy: -139.634166 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -43.663 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: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -455.526280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.526280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.526280 (E_RNA) where: Base-Base interactions energy: -322.648 where: short stacking energy: -139.668 Base-Backbone interact. energy: -0.760 local terms energy: -132.118785 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -452.565175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.565175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.565175 (E_RNA) where: Base-Base interactions energy: -319.990 where: short stacking energy: -128.752 Base-Backbone interact. energy: -0.192 local terms energy: -132.382474 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -33.876 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: 322 Temperature: 1.150000 Total energy: -435.743783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.743783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.743783 (E_RNA) where: Base-Base interactions energy: -317.516 where: short stacking energy: -126.051 Base-Backbone interact. energy: -0.409 local terms energy: -117.819416 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -33.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -418.699480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.699480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.699480 (E_RNA) where: Base-Base interactions energy: -291.636 where: short stacking energy: -122.173 Base-Backbone interact. energy: -1.226 local terms energy: -125.837244 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -32.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -359.401922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.401922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.401922 (E_RNA) where: Base-Base interactions energy: -239.625 where: short stacking energy: -112.098 Base-Backbone interact. energy: -0.673 local terms energy: -119.103537 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -257.453470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.453470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.453470 (E_RNA) where: Base-Base interactions energy: -152.464 where: short stacking energy: -73.772 Base-Backbone interact. energy: -0.836 local terms energy: -104.154179 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -15.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -250.947109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.947109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.947109 (E_RNA) where: Base-Base interactions energy: -162.415 where: short stacking energy: -74.322 Base-Backbone interact. energy: -0.308 local terms energy: -88.223970 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -19.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -461.265045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.265045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.265045 (E_RNA) where: Base-Base interactions energy: -322.545 where: short stacking energy: -129.224 Base-Backbone interact. energy: -0.004 local terms energy: -138.716713 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -467.622305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.622305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.622305 (E_RNA) where: Base-Base interactions energy: -318.825 where: short stacking energy: -128.975 Base-Backbone interact. energy: -1.904 local terms energy: -146.893292 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -40.494 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: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -458.765632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.765632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.765632 (E_RNA) where: Base-Base interactions energy: -320.847 where: short stacking energy: -129.126 Base-Backbone interact. energy: -0.204 local terms energy: -137.715194 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -463.532652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.532652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.532652 (E_RNA) where: Base-Base interactions energy: -325.357 where: short stacking energy: -134.447 Base-Backbone interact. energy: -0.360 local terms energy: -137.815533 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -38.349 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: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -440.343156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.343156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.343156 (E_RNA) where: Base-Base interactions energy: -316.454 where: short stacking energy: -127.433 Base-Backbone interact. energy: -0.070 local terms energy: -123.819577 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -427.751871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.751871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.751871 (E_RNA) where: Base-Base interactions energy: -311.028 where: short stacking energy: -119.200 Base-Backbone interact. energy: -1.191 local terms energy: -115.533443 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -34.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -423.523398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.523398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.523398 (E_RNA) where: Base-Base interactions energy: -303.781 where: short stacking energy: -114.234 Base-Backbone interact. energy: 0.065 local terms energy: -119.807614 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -34.840 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: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -340.951178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.951178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.951178 (E_RNA) where: Base-Base interactions energy: -239.261 where: short stacking energy: -89.529 Base-Backbone interact. energy: 2.687 local terms energy: -104.377048 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -17.346 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: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -254.394048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.394048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.394048 (E_RNA) where: Base-Base interactions energy: -158.277 where: short stacking energy: -91.369 Base-Backbone interact. energy: -0.094 local terms energy: -96.023035 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -18.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -229.119501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.119501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.119501 (E_RNA) where: Base-Base interactions energy: -149.570 where: short stacking energy: -62.747 Base-Backbone interact. energy: -0.079 local terms energy: -79.470932 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -12.016 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: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -472.451785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.451785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.451785 (E_RNA) where: Base-Base interactions energy: -327.798 where: short stacking energy: -130.824 Base-Backbone interact. energy: -0.620 local terms energy: -144.033154 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -36.842 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: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -465.668079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.668079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.668079 (E_RNA) where: Base-Base interactions energy: -327.785 where: short stacking energy: -137.833 Base-Backbone interact. energy: -0.055 local terms energy: -137.828387 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -19.879 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: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -456.949879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.949879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.949879 (E_RNA) where: Base-Base interactions energy: -329.937 where: short stacking energy: -130.774 Base-Backbone interact. energy: -0.079 local terms energy: -126.934311 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -455.467670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.467670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.467670 (E_RNA) where: Base-Base interactions energy: -318.825 where: short stacking energy: -134.639 Base-Backbone interact. energy: -0.843 local terms energy: -135.799684 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -43.410 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: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -425.891610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.891610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.891610 (E_RNA) where: Base-Base interactions energy: -301.407 where: short stacking energy: -129.130 Base-Backbone interact. energy: -0.070 local terms energy: -124.414256 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -431.981308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.981308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.981308 (E_RNA) where: Base-Base interactions energy: -295.887 where: short stacking energy: -120.955 Base-Backbone interact. energy: -0.086 local terms energy: -136.007920 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -359.515366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.515366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.515366 (E_RNA) where: Base-Base interactions energy: -242.759 where: short stacking energy: -105.787 Base-Backbone interact. energy: -0.317 local terms energy: -116.439471 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -22.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -423.940678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.940678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.940678 (E_RNA) where: Base-Base interactions energy: -302.592 where: short stacking energy: -119.792 Base-Backbone interact. energy: -0.108 local terms energy: -121.240572 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -261.697418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.697418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.697418 (E_RNA) where: Base-Base interactions energy: -158.792 where: short stacking energy: -83.839 Base-Backbone interact. energy: -0.553 local terms energy: -102.352851 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -17.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -282.204423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.204423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.204423 (E_RNA) where: Base-Base interactions energy: -187.577 where: short stacking energy: -83.034 Base-Backbone interact. energy: 0.610 local terms energy: -95.237258 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -20.368 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: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -480.960657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.960657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.960657 (E_RNA) where: Base-Base interactions energy: -342.418 where: short stacking energy: -141.628 Base-Backbone interact. energy: -0.153 local terms energy: -138.389836 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -42.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -463.495011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.495011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.495011 (E_RNA) where: Base-Base interactions energy: -324.972 where: short stacking energy: -134.581 Base-Backbone interact. energy: -1.490 local terms energy: -137.032860 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -18.499 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: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -461.251641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.251641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.251641 (E_RNA) where: Base-Base interactions energy: -320.514 where: short stacking energy: -132.149 Base-Backbone interact. energy: 0.844 local terms energy: -141.581079 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -452.024998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.024998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.024998 (E_RNA) where: Base-Base interactions energy: -315.684 where: short stacking energy: -137.978 Base-Backbone interact. energy: -0.129 local terms energy: -136.211069 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -34.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -450.153591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.153591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.153591 (E_RNA) where: Base-Base interactions energy: -322.699 where: short stacking energy: -130.828 Base-Backbone interact. energy: -0.534 local terms energy: -126.920279 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -34.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -421.494043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.494043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.494043 (E_RNA) where: Base-Base interactions energy: -296.916 where: short stacking energy: -119.121 Base-Backbone interact. energy: 1.531 local terms energy: -126.108863 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -22.417 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: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -351.034437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.034437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.034437 (E_RNA) where: Base-Base interactions energy: -238.360 where: short stacking energy: -99.997 Base-Backbone interact. energy: 2.902 local terms energy: -115.576481 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -23.104 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: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -352.856301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.856301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.856301 (E_RNA) where: Base-Base interactions energy: -238.764 where: short stacking energy: -104.998 Base-Backbone interact. energy: -0.481 local terms energy: -113.611273 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -25.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -251.939343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.939343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.939343 (E_RNA) where: Base-Base interactions energy: -150.858 where: short stacking energy: -75.473 Base-Backbone interact. energy: -0.419 local terms energy: -100.662424 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -19.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -274.673514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.673514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.673514 (E_RNA) where: Base-Base interactions energy: -177.755 where: short stacking energy: -93.956 Base-Backbone interact. energy: -0.092 local terms energy: -96.825567 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -24.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -463.629144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.629144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.629144 (E_RNA) where: Base-Base interactions energy: -324.466 where: short stacking energy: -136.939 Base-Backbone interact. energy: -0.111 local terms energy: -139.051531 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -457.404913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.404913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.404913 (E_RNA) where: Base-Base interactions energy: -330.662 where: short stacking energy: -140.120 Base-Backbone interact. energy: -0.125 local terms energy: -126.617843 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -460.192649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.192649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.192649 (E_RNA) where: Base-Base interactions energy: -337.297 where: short stacking energy: -136.153 Base-Backbone interact. energy: -0.798 local terms energy: -122.098016 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -34.208 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: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -464.376893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.376893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.376893 (E_RNA) where: Base-Base interactions energy: -339.495 where: short stacking energy: -133.265 Base-Backbone interact. energy: -0.058 local terms energy: -124.823472 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -37.716 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: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -413.795647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.795647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.795647 (E_RNA) where: Base-Base interactions energy: -302.465 where: short stacking energy: -116.346 Base-Backbone interact. energy: -0.108 local terms energy: -111.223311 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -28.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -432.069307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.069307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.069307 (E_RNA) where: Base-Base interactions energy: -312.464 where: short stacking energy: -131.175 Base-Backbone interact. energy: -0.131 local terms energy: -119.473825 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -32.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -344.674792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.674792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.674792 (E_RNA) where: Base-Base interactions energy: -238.005 where: short stacking energy: -105.877 Base-Backbone interact. energy: 2.131 local terms energy: -108.801251 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -16.110 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: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -354.685704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.685704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.685704 (E_RNA) where: Base-Base interactions energy: -234.399 where: short stacking energy: -96.881 Base-Backbone interact. energy: -0.049 local terms energy: -120.237537 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -17.432 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: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -258.488866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.488866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.488866 (E_RNA) where: Base-Base interactions energy: -159.241 where: short stacking energy: -83.605 Base-Backbone interact. energy: 0.303 local terms energy: -99.550759 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -14.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -258.861692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.861692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.861692 (E_RNA) where: Base-Base interactions energy: -161.891 where: short stacking energy: -61.313 Base-Backbone interact. energy: -1.134 local terms energy: -95.836584 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -11.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -461.581035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.581035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.581035 (E_RNA) where: Base-Base interactions energy: -328.229 where: short stacking energy: -138.546 Base-Backbone interact. energy: -0.639 local terms energy: -132.712768 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -35.859 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: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -473.832334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.832334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.832334 (E_RNA) where: Base-Base interactions energy: -333.654 where: short stacking energy: -137.261 Base-Backbone interact. energy: 0.570 local terms energy: -140.748727 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -464.564718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.564718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.564718 (E_RNA) where: Base-Base interactions energy: -327.305 where: short stacking energy: -138.054 Base-Backbone interact. energy: -0.009 local terms energy: -137.251175 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -20.476 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: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -435.388659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.388659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.388659 (E_RNA) where: Base-Base interactions energy: -306.834 where: short stacking energy: -124.714 Base-Backbone interact. energy: -0.481 local terms energy: -128.073295 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -456.503589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.503589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.503589 (E_RNA) where: Base-Base interactions energy: -321.338 where: short stacking energy: -131.638 Base-Backbone interact. energy: -1.252 local terms energy: -133.913909 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -452.380678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.380678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.380678 (E_RNA) where: Base-Base interactions energy: -313.041 where: short stacking energy: -134.880 Base-Backbone interact. energy: -0.094 local terms energy: -139.245320 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -358.586520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.586520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.586520 (E_RNA) where: Base-Base interactions energy: -241.075 where: short stacking energy: -105.225 Base-Backbone interact. energy: -0.720 local terms energy: -116.791527 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -361.546059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.546059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.546059 (E_RNA) where: Base-Base interactions energy: -246.879 where: short stacking energy: -102.224 Base-Backbone interact. energy: -0.210 local terms energy: -114.456801 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -29.179 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: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -315.647320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.647320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.647320 (E_RNA) where: Base-Base interactions energy: -198.557 where: short stacking energy: -90.270 Base-Backbone interact. energy: 0.254 local terms energy: -117.344534 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -14.213 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: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -262.099649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.099649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.099649 (E_RNA) where: Base-Base interactions energy: -157.946 where: short stacking energy: -66.276 Base-Backbone interact. energy: -0.058 local terms energy: -104.095645 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -16.515 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: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -468.243502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.243502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.243502 (E_RNA) where: Base-Base interactions energy: -331.275 where: short stacking energy: -135.608 Base-Backbone interact. energy: -0.836 local terms energy: -136.132683 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -15.232 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: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -465.898808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.898808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.898808 (E_RNA) where: Base-Base interactions energy: -329.673 where: short stacking energy: -135.340 Base-Backbone interact. energy: -0.641 local terms energy: -135.585054 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -472.646468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.646468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.646468 (E_RNA) where: Base-Base interactions energy: -345.466 where: short stacking energy: -136.486 Base-Backbone interact. energy: -0.049 local terms energy: -127.131256 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -440.924103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.924103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.924103 (E_RNA) where: Base-Base interactions energy: -315.013 where: short stacking energy: -124.000 Base-Backbone interact. energy: -0.770 local terms energy: -125.140832 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -32.602 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: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -443.090115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.090115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.090115 (E_RNA) where: Base-Base interactions energy: -314.334 where: short stacking energy: -135.303 Base-Backbone interact. energy: -0.228 local terms energy: -128.528577 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -20.039 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: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -417.261583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.261583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.261583 (E_RNA) where: Base-Base interactions energy: -302.931 where: short stacking energy: -119.396 Base-Backbone interact. energy: -0.166 local terms energy: -114.164167 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -26.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -360.268459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.268459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.268459 (E_RNA) where: Base-Base interactions energy: -239.128 where: short stacking energy: -109.743 Base-Backbone interact. energy: -0.733 local terms energy: -120.406710 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -27.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -364.564108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.564108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.564108 (E_RNA) where: Base-Base interactions energy: -256.316 where: short stacking energy: -111.838 Base-Backbone interact. energy: 0.161 local terms energy: -108.409012 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -12.155 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: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -293.122028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.122028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.122028 (E_RNA) where: Base-Base interactions energy: -196.625 where: short stacking energy: -83.534 Base-Backbone interact. energy: -0.723 local terms energy: -95.774311 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -20.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -224.258826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.258826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.258826 (E_RNA) where: Base-Base interactions energy: -134.995 where: short stacking energy: -67.976 Base-Backbone interact. energy: -0.565 local terms energy: -88.699277 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -11.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -476.391295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.391295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.391295 (E_RNA) where: Base-Base interactions energy: -335.532 where: short stacking energy: -134.578 Base-Backbone interact. energy: -0.267 local terms energy: -140.592626 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -19.519 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: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -470.684897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.684897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.684897 (E_RNA) where: Base-Base interactions energy: -330.060 where: short stacking energy: -139.823 Base-Backbone interact. energy: -0.554 local terms energy: -140.071132 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -467.760193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.760193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.760193 (E_RNA) where: Base-Base interactions energy: -331.763 where: short stacking energy: -133.116 Base-Backbone interact. energy: -0.446 local terms energy: -135.551475 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -456.758832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.758832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.758832 (E_RNA) where: Base-Base interactions energy: -324.497 where: short stacking energy: -136.531 Base-Backbone interact. energy: -0.094 local terms energy: -132.167235 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -445.382324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.382324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.382324 (E_RNA) where: Base-Base interactions energy: -316.076 where: short stacking energy: -127.367 Base-Backbone interact. energy: -0.098 local terms energy: -129.208361 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -419.696370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.696370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.696370 (E_RNA) where: Base-Base interactions energy: -294.184 where: short stacking energy: -114.130 Base-Backbone interact. energy: -0.942 local terms energy: -124.570811 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -27.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -345.230337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.230337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.230337 (E_RNA) where: Base-Base interactions energy: -233.299 where: short stacking energy: -93.803 Base-Backbone interact. energy: 0.201 local terms energy: -112.131885 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -29.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -387.590048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.590048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.590048 (E_RNA) where: Base-Base interactions energy: -265.445 where: short stacking energy: -110.747 Base-Backbone interact. energy: 0.618 local terms energy: -122.762517 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -266.119737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.119737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.119737 (E_RNA) where: Base-Base interactions energy: -163.090 where: short stacking energy: -71.281 Base-Backbone interact. energy: -0.714 local terms energy: -102.315076 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -13.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -248.738620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.738620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.738620 (E_RNA) where: Base-Base interactions energy: -148.517 where: short stacking energy: -64.909 Base-Backbone interact. energy: 0.686 local terms energy: -100.907999 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -16.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -486.835357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.835357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.835357 (E_RNA) where: Base-Base interactions energy: -343.009 where: short stacking energy: -136.494 Base-Backbone interact. energy: -0.005 local terms energy: -143.820637 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -455.595465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.595465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.595465 (E_RNA) where: Base-Base interactions energy: -312.988 where: short stacking energy: -130.909 Base-Backbone interact. energy: -0.247 local terms energy: -142.360537 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -22.019 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: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -466.684211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.684211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.684211 (E_RNA) where: Base-Base interactions energy: -338.407 where: short stacking energy: -147.664 Base-Backbone interact. energy: -0.111 local terms energy: -128.166205 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -41.547 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: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -449.799008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.799008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.799008 (E_RNA) where: Base-Base interactions energy: -312.377 where: short stacking energy: -132.298 Base-Backbone interact. energy: -0.361 local terms energy: -137.061223 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -30.458 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: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -436.864764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.864764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.864764 (E_RNA) where: Base-Base interactions energy: -301.269 where: short stacking energy: -129.235 Base-Backbone interact. energy: -0.208 local terms energy: -135.387701 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -439.039061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.039061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.039061 (E_RNA) where: Base-Base interactions energy: -309.212 where: short stacking energy: -130.213 Base-Backbone interact. energy: -0.956 local terms energy: -128.870728 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -414.304224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.304224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.304224 (E_RNA) where: Base-Base interactions energy: -299.595 where: short stacking energy: -118.731 Base-Backbone interact. energy: -0.124 local terms energy: -114.585413 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -31.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -351.726931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.726931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.726931 (E_RNA) where: Base-Base interactions energy: -236.453 where: short stacking energy: -90.103 Base-Backbone interact. energy: -0.929 local terms energy: -114.344921 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -18.554 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: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -288.022794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.022794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.022794 (E_RNA) where: Base-Base interactions energy: -191.285 where: short stacking energy: -86.419 Base-Backbone interact. energy: -0.245 local terms energy: -96.493496 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -14.460 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: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -269.950999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.950999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.950999 (E_RNA) where: Base-Base interactions energy: -169.394 where: short stacking energy: -75.403 Base-Backbone interact. energy: -0.651 local terms energy: -99.906736 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -13.449 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: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -476.356342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.356342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.356342 (E_RNA) where: Base-Base interactions energy: -332.767 where: short stacking energy: -135.317 Base-Backbone interact. energy: -1.163 local terms energy: -142.426875 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -22.568 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: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -464.156388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.156388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.156388 (E_RNA) where: Base-Base interactions energy: -327.893 where: short stacking energy: -133.917 Base-Backbone interact. energy: -0.073 local terms energy: -136.190986 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -443.307297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.307297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.307297 (E_RNA) where: Base-Base interactions energy: -311.135 where: short stacking energy: -127.353 Base-Backbone interact. energy: -0.609 local terms energy: -131.563642 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -441.447486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.447486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.447486 (E_RNA) where: Base-Base interactions energy: -308.901 where: short stacking energy: -128.469 Base-Backbone interact. energy: -0.350 local terms energy: -132.196784 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -31.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -439.034416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.034416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.034416 (E_RNA) where: Base-Base interactions energy: -306.845 where: short stacking energy: -121.377 Base-Backbone interact. energy: -0.219 local terms energy: -131.970547 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -34.929 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: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -435.184628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.184628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.184628 (E_RNA) where: Base-Base interactions energy: -307.168 where: short stacking energy: -127.673 Base-Backbone interact. energy: -0.664 local terms energy: -127.352163 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -438.027058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.027058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.027058 (E_RNA) where: Base-Base interactions energy: -308.204 where: short stacking energy: -133.739 Base-Backbone interact. energy: -0.282 local terms energy: -129.541501 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -316.581472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.581472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.581472 (E_RNA) where: Base-Base interactions energy: -211.516 where: short stacking energy: -83.422 Base-Backbone interact. energy: 1.547 local terms energy: -106.612714 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -14.624 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: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -352.713270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.713270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.713270 (E_RNA) where: Base-Base interactions energy: -234.638 where: short stacking energy: -101.627 Base-Backbone interact. energy: -0.714 local terms energy: -117.360976 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -273.307832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.307832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.307832 (E_RNA) where: Base-Base interactions energy: -182.245 where: short stacking energy: -95.082 Base-Backbone interact. energy: -0.426 local terms energy: -90.636885 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -7.271 tors. eta vs tors. theta energy: -16.829 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: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -471.596998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.596998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.596998 (E_RNA) where: Base-Base interactions energy: -333.921 where: short stacking energy: -138.889 Base-Backbone interact. energy: -0.486 local terms energy: -137.190117 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -19.467 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: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -466.096296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.096296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.096296 (E_RNA) where: Base-Base interactions energy: -337.694 where: short stacking energy: -136.472 Base-Backbone interact. energy: -0.782 local terms energy: -127.620097 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -445.923794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.923794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.923794 (E_RNA) where: Base-Base interactions energy: -306.993 where: short stacking energy: -126.079 Base-Backbone interact. energy: -0.001 local terms energy: -138.929354 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -23.828 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: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -444.753070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.753070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.753070 (E_RNA) where: Base-Base interactions energy: -309.751 where: short stacking energy: -130.659 Base-Backbone interact. energy: -1.739 local terms energy: -133.263591 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -449.944714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.944714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.944714 (E_RNA) where: Base-Base interactions energy: -320.090 where: short stacking energy: -128.126 Base-Backbone interact. energy: -2.056 local terms energy: -127.798327 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -35.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -425.082779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.082779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.082779 (E_RNA) where: Base-Base interactions energy: -306.697 where: short stacking energy: -124.283 Base-Backbone interact. energy: -0.416 local terms energy: -117.969616 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -10.854 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: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -438.351988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.351988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.351988 (E_RNA) where: Base-Base interactions energy: -305.060 where: short stacking energy: -128.882 Base-Backbone interact. energy: -0.078 local terms energy: -133.213885 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -22.709 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: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -339.608855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.608855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.608855 (E_RNA) where: Base-Base interactions energy: -230.563 where: short stacking energy: -94.449 Base-Backbone interact. energy: 0.456 local terms energy: -109.501411 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -23.230 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: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -364.855584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.855584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.855584 (E_RNA) where: Base-Base interactions energy: -255.918 where: short stacking energy: -118.128 Base-Backbone interact. energy: -0.754 local terms energy: -108.183354 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -20.634 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: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -256.481716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.481716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.481716 (E_RNA) where: Base-Base interactions energy: -165.655 where: short stacking energy: -62.697 Base-Backbone interact. energy: 1.305 local terms energy: -92.132170 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -6.302 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: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -474.477269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.477269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.477269 (E_RNA) where: Base-Base interactions energy: -323.428 where: short stacking energy: -137.081 Base-Backbone interact. energy: -0.021 local terms energy: -151.028091 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -482.349876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.349876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.349876 (E_RNA) where: Base-Base interactions energy: -345.752 where: short stacking energy: -148.004 Base-Backbone interact. energy: -0.457 local terms energy: -136.140883 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -448.622534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.622534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.622534 (E_RNA) where: Base-Base interactions energy: -319.695 where: short stacking energy: -128.027 Base-Backbone interact. energy: -0.431 local terms energy: -128.495947 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -35.106 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: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -458.850036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.850036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.850036 (E_RNA) where: Base-Base interactions energy: -329.390 where: short stacking energy: -138.090 Base-Backbone interact. energy: -0.105 local terms energy: -129.355841 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -441.080672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.080672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.080672 (E_RNA) where: Base-Base interactions energy: -312.115 where: short stacking energy: -132.485 Base-Backbone interact. energy: -0.158 local terms energy: -128.807339 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -35.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -434.307044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.307044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.307044 (E_RNA) where: Base-Base interactions energy: -312.942 where: short stacking energy: -122.815 Base-Backbone interact. energy: -0.212 local terms energy: -121.153602 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -434.142775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.142775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.142775 (E_RNA) where: Base-Base interactions energy: -309.564 where: short stacking energy: -133.220 Base-Backbone interact. energy: -0.202 local terms energy: -124.376719 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -19.891 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: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -359.815897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.815897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.815897 (E_RNA) where: Base-Base interactions energy: -248.352 where: short stacking energy: -113.683 Base-Backbone interact. energy: -0.832 local terms energy: -110.631369 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -25.404 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: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -344.922813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.922813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.922813 (E_RNA) where: Base-Base interactions energy: -228.468 where: short stacking energy: -94.187 Base-Backbone interact. energy: -0.868 local terms energy: -115.586569 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -25.774 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: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -245.373331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.373331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.373331 (E_RNA) where: Base-Base interactions energy: -158.346 where: short stacking energy: -62.535 Base-Backbone interact. energy: -1.587 local terms energy: -85.439508 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -6.604 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: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -476.600614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.600614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.600614 (E_RNA) where: Base-Base interactions energy: -341.618 where: short stacking energy: -147.239 Base-Backbone interact. energy: 0.630 local terms energy: -135.612687 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -477.669972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.669972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.669972 (E_RNA) where: Base-Base interactions energy: -335.378 where: short stacking energy: -139.240 Base-Backbone interact. energy: -1.300 local terms energy: -140.992258 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -465.440057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.440057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.440057 (E_RNA) where: Base-Base interactions energy: -324.242 where: short stacking energy: -128.911 Base-Backbone interact. energy: 0.324 local terms energy: -141.521409 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -441.066347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.066347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.066347 (E_RNA) where: Base-Base interactions energy: -303.743 where: short stacking energy: -131.405 Base-Backbone interact. energy: -0.471 local terms energy: -136.852443 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -448.450261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.450261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.450261 (E_RNA) where: Base-Base interactions energy: -318.619 where: short stacking energy: -129.790 Base-Backbone interact. energy: -0.197 local terms energy: -129.634557 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -443.856268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.856268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.856268 (E_RNA) where: Base-Base interactions energy: -318.811 where: short stacking energy: -129.758 Base-Backbone interact. energy: -0.378 local terms energy: -124.667005 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -428.595636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.595636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.595636 (E_RNA) where: Base-Base interactions energy: -312.285 where: short stacking energy: -133.148 Base-Backbone interact. energy: -0.225 local terms energy: -116.085762 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -32.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -336.464427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.464427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.464427 (E_RNA) where: Base-Base interactions energy: -233.694 where: short stacking energy: -95.786 Base-Backbone interact. energy: -0.909 local terms energy: -101.861629 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -23.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -316.844449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.844449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.844449 (E_RNA) where: Base-Base interactions energy: -229.327 where: short stacking energy: -86.547 Base-Backbone interact. energy: -0.331 local terms energy: -87.186618 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -17.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -260.236263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.236263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.236263 (E_RNA) where: Base-Base interactions energy: -155.153 where: short stacking energy: -71.140 Base-Backbone interact. energy: -0.125 local terms energy: -104.958266 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -12.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -479.533442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.533442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.533442 (E_RNA) where: Base-Base interactions energy: -337.542 where: short stacking energy: -138.532 Base-Backbone interact. energy: 0.448 local terms energy: -142.439850 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -468.189012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.189012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.189012 (E_RNA) where: Base-Base interactions energy: -325.959 where: short stacking energy: -138.873 Base-Backbone interact. energy: 0.178 local terms energy: -142.408583 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -463.320921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.320921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.320921 (E_RNA) where: Base-Base interactions energy: -331.846 where: short stacking energy: -132.375 Base-Backbone interact. energy: -0.268 local terms energy: -131.207145 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -452.877141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.877141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.877141 (E_RNA) where: Base-Base interactions energy: -320.871 where: short stacking energy: -127.300 Base-Backbone interact. energy: 0.084 local terms energy: -132.090247 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -429.389626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.389626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.389626 (E_RNA) where: Base-Base interactions energy: -304.678 where: short stacking energy: -124.042 Base-Backbone interact. energy: -0.680 local terms energy: -124.032085 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -32.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -419.752747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.752747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.752747 (E_RNA) where: Base-Base interactions energy: -296.466 where: short stacking energy: -126.053 Base-Backbone interact. energy: -0.595 local terms energy: -122.691397 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -420.015550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.015550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.015550 (E_RNA) where: Base-Base interactions energy: -300.349 where: short stacking energy: -121.668 Base-Backbone interact. energy: 1.549 local terms energy: -121.215872 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -33.069 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: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -347.817669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.817669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.817669 (E_RNA) where: Base-Base interactions energy: -236.663 where: short stacking energy: -102.638 Base-Backbone interact. energy: -0.465 local terms energy: -110.689220 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -21.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -267.130794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.130794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.130794 (E_RNA) where: Base-Base interactions energy: -163.107 where: short stacking energy: -74.977 Base-Backbone interact. energy: -0.754 local terms energy: -103.269898 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -16.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -255.896711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.896711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.896711 (E_RNA) where: Base-Base interactions energy: -166.240 where: short stacking energy: -77.367 Base-Backbone interact. energy: -1.125 local terms energy: -88.531389 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -13.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -478.081843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.081843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.081843 (E_RNA) where: Base-Base interactions energy: -336.763 where: short stacking energy: -144.488 Base-Backbone interact. energy: -0.247 local terms energy: -141.071415 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -462.544504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.544504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.544504 (E_RNA) where: Base-Base interactions energy: -325.160 where: short stacking energy: -137.692 Base-Backbone interact. energy: 0.129 local terms energy: -137.513120 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -37.207 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: 336 Temperature: 1.000000 Total energy: -453.637346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.637346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.637346 (E_RNA) where: Base-Base interactions energy: -320.049 where: short stacking energy: -130.068 Base-Backbone interact. energy: -0.276 local terms energy: -133.311788 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -454.109634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.109634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.109634 (E_RNA) where: Base-Base interactions energy: -317.067 where: short stacking energy: -131.981 Base-Backbone interact. energy: -0.295 local terms energy: -136.747115 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -435.988974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.988974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.988974 (E_RNA) where: Base-Base interactions energy: -318.124 where: short stacking energy: -129.150 Base-Backbone interact. energy: -0.406 local terms energy: -117.458232 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -32.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -419.980771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.980771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.980771 (E_RNA) where: Base-Base interactions energy: -291.876 where: short stacking energy: -116.927 Base-Backbone interact. energy: -0.692 local terms energy: -127.412419 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -32.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -421.931671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.931671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.931671 (E_RNA) where: Base-Base interactions energy: -301.347 where: short stacking energy: -116.558 Base-Backbone interact. energy: -0.215 local terms energy: -120.369471 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -31.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -366.593313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.593313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.593313 (E_RNA) where: Base-Base interactions energy: -248.289 where: short stacking energy: -108.795 Base-Backbone interact. energy: -1.119 local terms energy: -117.185350 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -281.691382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.691382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.691382 (E_RNA) where: Base-Base interactions energy: -169.554 where: short stacking energy: -83.819 Base-Backbone interact. energy: -0.100 local terms energy: -112.036875 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -19.488 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: 336 Temperature: 1.350000 Total energy: -249.981691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.981691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.981691 (E_RNA) where: Base-Base interactions energy: -151.560 where: short stacking energy: -82.992 Base-Backbone interact. energy: 0.042 local terms energy: -98.463831 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -8.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -474.526206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.526206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.526206 (E_RNA) where: Base-Base interactions energy: -328.435 where: short stacking energy: -137.639 Base-Backbone interact. energy: -0.025 local terms energy: -146.066223 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -471.726140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.726140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.726140 (E_RNA) where: Base-Base interactions energy: -329.387 where: short stacking energy: -135.360 Base-Backbone interact. energy: -0.787 local terms energy: -141.552091 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -38.473 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: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -460.186198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.186198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.186198 (E_RNA) where: Base-Base interactions energy: -320.341 where: short stacking energy: -136.383 Base-Backbone interact. energy: -0.375 local terms energy: -139.470103 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -450.662564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.662564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.662564 (E_RNA) where: Base-Base interactions energy: -323.834 where: short stacking energy: -131.731 Base-Backbone interact. energy: -0.095 local terms energy: -126.733567 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -37.248 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: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -430.354537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.354537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.354537 (E_RNA) where: Base-Base interactions energy: -305.055 where: short stacking energy: -126.577 Base-Backbone interact. energy: 0.262 local terms energy: -125.561701 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -434.749398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.749398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.749398 (E_RNA) where: Base-Base interactions energy: -312.998 where: short stacking energy: -129.562 Base-Backbone interact. energy: 0.299 local terms energy: -122.051151 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -31.467 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: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -415.910812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.910812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.910812 (E_RNA) where: Base-Base interactions energy: -296.007 where: short stacking energy: -121.994 Base-Backbone interact. energy: -0.860 local terms energy: -119.043264 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -27.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -360.958035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.958035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.958035 (E_RNA) where: Base-Base interactions energy: -251.484 where: short stacking energy: -99.571 Base-Backbone interact. energy: -0.124 local terms energy: -109.350315 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -19.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -291.958106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.958106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.958106 (E_RNA) where: Base-Base interactions energy: -190.273 where: short stacking energy: -84.021 Base-Backbone interact. energy: -0.473 local terms energy: -101.211774 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -16.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -238.587312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.587312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.587312 (E_RNA) where: Base-Base interactions energy: -144.398 where: short stacking energy: -69.825 Base-Backbone interact. energy: 0.147 local terms energy: -94.336068 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -18.543 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: 338 Temperature: 0.900000 Total energy: -474.153838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.153838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.153838 (E_RNA) where: Base-Base interactions energy: -332.937 where: short stacking energy: -136.913 Base-Backbone interact. energy: -0.667 local terms energy: -140.549810 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -468.507839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.507839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.507839 (E_RNA) where: Base-Base interactions energy: -335.900 where: short stacking energy: -135.695 Base-Backbone interact. energy: -1.515 local terms energy: -131.092897 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -34.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -460.572779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.572779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.572779 (E_RNA) where: Base-Base interactions energy: -323.307 where: short stacking energy: -137.560 Base-Backbone interact. energy: -0.023 local terms energy: -137.243148 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -455.385632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.385632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.385632 (E_RNA) where: Base-Base interactions energy: -323.323 where: short stacking energy: -134.128 Base-Backbone interact. energy: -0.783 local terms energy: -131.280057 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -441.343872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.343872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.343872 (E_RNA) where: Base-Base interactions energy: -295.828 where: short stacking energy: -126.867 Base-Backbone interact. energy: -0.979 local terms energy: -144.536910 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -41.270 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: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -427.198145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.198145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.198145 (E_RNA) where: Base-Base interactions energy: -299.650 where: short stacking energy: -123.641 Base-Backbone interact. energy: -0.945 local terms energy: -126.602930 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -35.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -413.013741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.013741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.013741 (E_RNA) where: Base-Base interactions energy: -291.223 where: short stacking energy: -114.369 Base-Backbone interact. energy: -0.431 local terms energy: -121.359906 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -28.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -340.156708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.156708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.156708 (E_RNA) where: Base-Base interactions energy: -229.506 where: short stacking energy: -91.148 Base-Backbone interact. energy: 0.461 local terms energy: -111.111745 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -29.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -297.212634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.212634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.212634 (E_RNA) where: Base-Base interactions energy: -199.490 where: short stacking energy: -83.224 Base-Backbone interact. energy: 0.724 local terms energy: -98.447086 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -21.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -245.444197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.444197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.444197 (E_RNA) where: Base-Base interactions energy: -157.344 where: short stacking energy: -76.816 Base-Backbone interact. energy: -0.585 local terms energy: -87.514612 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -15.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -479.643219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.643219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.643219 (E_RNA) where: Base-Base interactions energy: -343.471 where: short stacking energy: -138.983 Base-Backbone interact. energy: -0.024 local terms energy: -136.147620 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -461.049403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.049403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.049403 (E_RNA) where: Base-Base interactions energy: -329.833 where: short stacking energy: -136.138 Base-Backbone interact. energy: -0.010 local terms energy: -131.207003 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -438.608436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.608436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.608436 (E_RNA) where: Base-Base interactions energy: -320.519 where: short stacking energy: -130.279 Base-Backbone interact. energy: -0.117 local terms energy: -117.972232 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -29.283 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: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -461.589713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.589713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.589713 (E_RNA) where: Base-Base interactions energy: -323.757 where: short stacking energy: -133.909 Base-Backbone interact. energy: -0.531 local terms energy: -137.301478 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -39.952 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: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -447.116773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.116773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.116773 (E_RNA) where: Base-Base interactions energy: -316.458 where: short stacking energy: -128.456 Base-Backbone interact. energy: -0.166 local terms energy: -130.492858 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -418.469265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.469265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.469265 (E_RNA) where: Base-Base interactions energy: -293.324 where: short stacking energy: -123.751 Base-Backbone interact. energy: -0.164 local terms energy: -124.981452 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -427.796877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.796877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.796877 (E_RNA) where: Base-Base interactions energy: -303.085 where: short stacking energy: -118.656 Base-Backbone interact. energy: 0.460 local terms energy: -125.171862 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -32.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -360.343485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.343485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.343485 (E_RNA) where: Base-Base interactions energy: -252.206 where: short stacking energy: -114.910 Base-Backbone interact. energy: 0.479 local terms energy: -108.616381 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -30.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -263.723852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.723852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.723852 (E_RNA) where: Base-Base interactions energy: -177.322 where: short stacking energy: -73.975 Base-Backbone interact. energy: -0.678 local terms energy: -85.724624 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -10.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -282.842697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.842697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.842697 (E_RNA) where: Base-Base interactions energy: -180.934 where: short stacking energy: -74.024 Base-Backbone interact. energy: -1.056 local terms energy: -100.853036 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -12.675 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: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -486.883757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.883757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.883757 (E_RNA) where: Base-Base interactions energy: -343.694 where: short stacking energy: -148.467 Base-Backbone interact. energy: -0.278 local terms energy: -142.912041 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -41.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -459.549397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.549397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.549397 (E_RNA) where: Base-Base interactions energy: -320.758 where: short stacking energy: -138.674 Base-Backbone interact. energy: -0.112 local terms energy: -138.679413 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -23.120 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: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -470.883563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.883563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.883563 (E_RNA) where: Base-Base interactions energy: -338.119 where: short stacking energy: -139.119 Base-Backbone interact. energy: -0.005 local terms energy: -132.759201 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -451.803968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.803968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.803968 (E_RNA) where: Base-Base interactions energy: -321.335 where: short stacking energy: -136.449 Base-Backbone interact. energy: -0.015 local terms energy: -130.453696 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -455.911243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.911243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.911243 (E_RNA) where: Base-Base interactions energy: -328.492 where: short stacking energy: -138.677 Base-Backbone interact. energy: -0.646 local terms energy: -126.773106 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -14.384 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: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -432.303034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.303034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.303034 (E_RNA) where: Base-Base interactions energy: -294.138 where: short stacking energy: -119.267 Base-Backbone interact. energy: -0.327 local terms energy: -137.837932 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -432.954378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.954378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.954378 (E_RNA) where: Base-Base interactions energy: -311.369 where: short stacking energy: -116.253 Base-Backbone interact. energy: -0.996 local terms energy: -120.589721 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -361.026996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.026996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.026996 (E_RNA) where: Base-Base interactions energy: -248.867 where: short stacking energy: -114.246 Base-Backbone interact. energy: -1.746 local terms energy: -110.414036 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -32.975 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: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -275.028271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.028271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.028271 (E_RNA) where: Base-Base interactions energy: -179.388 where: short stacking energy: -81.556 Base-Backbone interact. energy: 1.046 local terms energy: -96.685497 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -224.108192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.108192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.108192 (E_RNA) where: Base-Base interactions energy: -132.780 where: short stacking energy: -63.639 Base-Backbone interact. energy: -0.267 local terms energy: -91.061174 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -10.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -484.847650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.847650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.847650 (E_RNA) where: Base-Base interactions energy: -341.919 where: short stacking energy: -145.558 Base-Backbone interact. energy: -0.541 local terms energy: -142.387002 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -474.757599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.757599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.757599 (E_RNA) where: Base-Base interactions energy: -337.996 where: short stacking energy: -137.903 Base-Backbone interact. energy: -0.112 local terms energy: -136.650284 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -457.741948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.741948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.741948 (E_RNA) where: Base-Base interactions energy: -334.368 where: short stacking energy: -138.489 Base-Backbone interact. energy: -0.771 local terms energy: -122.603506 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -453.536205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.536205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.536205 (E_RNA) where: Base-Base interactions energy: -321.371 where: short stacking energy: -129.596 Base-Backbone interact. energy: -1.267 local terms energy: -130.898649 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -426.108339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.108339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.108339 (E_RNA) where: Base-Base interactions energy: -303.026 where: short stacking energy: -119.532 Base-Backbone interact. energy: -0.201 local terms energy: -122.881192 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -23.365 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: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -426.997729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.997729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.997729 (E_RNA) where: Base-Base interactions energy: -303.521 where: short stacking energy: -121.079 Base-Backbone interact. energy: -0.291 local terms energy: -123.186270 where: bonds (distance) C4'-P energy: -11.382 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -420.844783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.844783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.844783 (E_RNA) where: Base-Base interactions energy: -294.483 where: short stacking energy: -119.144 Base-Backbone interact. energy: -1.092 local terms energy: -125.269921 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -351.167067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.167067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.167067 (E_RNA) where: Base-Base interactions energy: -236.316 where: short stacking energy: -100.683 Base-Backbone interact. energy: -0.365 local terms energy: -114.485902 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -28.307 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: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -293.789174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.789174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.789174 (E_RNA) where: Base-Base interactions energy: -213.850 where: short stacking energy: -110.337 Base-Backbone interact. energy: -1.022 local terms energy: -78.917257 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -4.146 tors. eta vs tors. theta energy: -23.319 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: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -175.729389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.729389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.729389 (E_RNA) where: Base-Base interactions energy: -89.220 where: short stacking energy: -54.328 Base-Backbone interact. energy: -0.290 local terms energy: -86.219255 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -5.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -491.897929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.897929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.897929 (E_RNA) where: Base-Base interactions energy: -349.464 where: short stacking energy: -141.065 Base-Backbone interact. energy: -0.013 local terms energy: -142.420402 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -472.817489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.817489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.817489 (E_RNA) where: Base-Base interactions energy: -340.347 where: short stacking energy: -139.607 Base-Backbone interact. energy: -0.208 local terms energy: -132.262860 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -38.293 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: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -458.625970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.625970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.625970 (E_RNA) where: Base-Base interactions energy: -318.122 where: short stacking energy: -132.935 Base-Backbone interact. energy: -0.894 local terms energy: -139.610594 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -448.905078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.905078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.905078 (E_RNA) where: Base-Base interactions energy: -318.500 where: short stacking energy: -131.827 Base-Backbone interact. energy: -0.043 local terms energy: -130.361707 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -39.034 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: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -441.647178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.647178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.647178 (E_RNA) where: Base-Base interactions energy: -308.282 where: short stacking energy: -126.697 Base-Backbone interact. energy: -1.083 local terms energy: -132.281850 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -35.860 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: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -420.379403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.379403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.379403 (E_RNA) where: Base-Base interactions energy: -300.751 where: short stacking energy: -115.484 Base-Backbone interact. energy: -0.310 local terms energy: -119.318548 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -423.098812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.098812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.098812 (E_RNA) where: Base-Base interactions energy: -309.523 where: short stacking energy: -122.062 Base-Backbone interact. energy: -0.321 local terms energy: -113.255257 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -9.364 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: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -378.247518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.247518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.247518 (E_RNA) where: Base-Base interactions energy: -247.852 where: short stacking energy: -110.591 Base-Backbone interact. energy: -0.074 local terms energy: -130.321541 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -32.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -287.513098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.513098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.513098 (E_RNA) where: Base-Base interactions energy: -172.287 where: short stacking energy: -77.635 Base-Backbone interact. energy: -0.322 local terms energy: -114.904248 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -23.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -124.187487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.187487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.187487 (E_RNA) where: Base-Base interactions energy: -35.958 where: short stacking energy: -35.950 Base-Backbone interact. energy: -0.285 local terms energy: -87.944510 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: 2.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -482.711139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.711139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.711139 (E_RNA) where: Base-Base interactions energy: -335.156 where: short stacking energy: -143.173 Base-Backbone interact. energy: -0.498 local terms energy: -147.056884 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -475.430201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.430201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.430201 (E_RNA) where: Base-Base interactions energy: -336.177 where: short stacking energy: -138.718 Base-Backbone interact. energy: -0.390 local terms energy: -138.863128 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -450.779338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.779338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.779338 (E_RNA) where: Base-Base interactions energy: -316.243 where: short stacking energy: -137.462 Base-Backbone interact. energy: -2.934 local terms energy: -131.601509 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -459.463338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.463338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.463338 (E_RNA) where: Base-Base interactions energy: -334.906 where: short stacking energy: -133.870 Base-Backbone interact. energy: -1.000 local terms energy: -123.557832 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -437.016104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.016104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.016104 (E_RNA) where: Base-Base interactions energy: -306.290 where: short stacking energy: -122.006 Base-Backbone interact. energy: -0.503 local terms energy: -130.222497 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -29.472 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: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -434.841287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.841287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.841287 (E_RNA) where: Base-Base interactions energy: -305.001 where: short stacking energy: -125.252 Base-Backbone interact. energy: 1.053 local terms energy: -130.893474 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -33.512 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: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -419.914077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.914077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.914077 (E_RNA) where: Base-Base interactions energy: -295.234 where: short stacking energy: -122.268 Base-Backbone interact. energy: -0.018 local terms energy: -124.662077 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -340.852825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.852825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.852825 (E_RNA) where: Base-Base interactions energy: -224.377 where: short stacking energy: -110.556 Base-Backbone interact. energy: -0.606 local terms energy: -115.869810 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -36.064 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: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -294.691144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.691144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.691144 (E_RNA) where: Base-Base interactions energy: -177.713 where: short stacking energy: -77.723 Base-Backbone interact. energy: -0.928 local terms energy: -116.050121 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -19.828 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: 343 Temperature: 1.350000 Total energy: -127.245475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.245475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.245475 (E_RNA) where: Base-Base interactions energy: -51.578 where: short stacking energy: -45.578 Base-Backbone interact. energy: 0.330 local terms energy: -75.997721 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -1.771 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: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -470.445670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.445670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.445670 (E_RNA) where: Base-Base interactions energy: -339.557 where: short stacking energy: -132.771 Base-Backbone interact. energy: -0.016 local terms energy: -130.872227 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -472.152056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.152056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.152056 (E_RNA) where: Base-Base interactions energy: -331.469 where: short stacking energy: -128.336 Base-Backbone interact. energy: 0.465 local terms energy: -141.147303 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -456.349371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.349371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.349371 (E_RNA) where: Base-Base interactions energy: -321.278 where: short stacking energy: -134.626 Base-Backbone interact. energy: -1.174 local terms energy: -133.897688 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -439.606148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.606148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.606148 (E_RNA) where: Base-Base interactions energy: -315.615 where: short stacking energy: -124.099 Base-Backbone interact. energy: -0.945 local terms energy: -123.045507 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -22.119 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: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -430.110388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.110388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.110388 (E_RNA) where: Base-Base interactions energy: -300.629 where: short stacking energy: -121.983 Base-Backbone interact. energy: -0.194 local terms energy: -129.287614 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -31.735 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: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -423.213119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.213119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.213119 (E_RNA) where: Base-Base interactions energy: -303.204 where: short stacking energy: -121.804 Base-Backbone interact. energy: 0.796 local terms energy: -120.805185 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -31.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -410.070283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.070283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.070283 (E_RNA) where: Base-Base interactions energy: -284.564 where: short stacking energy: -115.826 Base-Backbone interact. energy: 0.269 local terms energy: -125.774506 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -31.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -337.555635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.555635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.555635 (E_RNA) where: Base-Base interactions energy: -232.487 where: short stacking energy: -92.615 Base-Backbone interact. energy: -0.764 local terms energy: -104.304832 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -301.874229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.874229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.874229 (E_RNA) where: Base-Base interactions energy: -201.304 where: short stacking energy: -94.200 Base-Backbone interact. energy: -0.484 local terms energy: -100.085852 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -20.372 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: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -133.810445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.810445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.810445 (E_RNA) where: Base-Base interactions energy: -54.980 where: short stacking energy: -43.332 Base-Backbone interact. energy: -0.416 local terms energy: -78.414787 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -4.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -473.227143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.227143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.227143 (E_RNA) where: Base-Base interactions energy: -332.482 where: short stacking energy: -141.989 Base-Backbone interact. energy: 0.630 local terms energy: -141.374405 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -40.367 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: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -463.254735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.254735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.254735 (E_RNA) where: Base-Base interactions energy: -341.805 where: short stacking energy: -141.437 Base-Backbone interact. energy: -0.843 local terms energy: -120.607084 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -14.245 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -451.421444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.421444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.421444 (E_RNA) where: Base-Base interactions energy: -328.096 where: short stacking energy: -127.398 Base-Backbone interact. energy: -2.008 local terms energy: -121.318255 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -32.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -438.706803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.706803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.706803 (E_RNA) where: Base-Base interactions energy: -317.324 where: short stacking energy: -126.158 Base-Backbone interact. energy: -1.466 local terms energy: -119.917277 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -29.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -429.112264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.112264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.112264 (E_RNA) where: Base-Base interactions energy: -309.293 where: short stacking energy: -126.337 Base-Backbone interact. energy: -0.962 local terms energy: -118.857626 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -33.866 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: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -416.054032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.054032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.054032 (E_RNA) where: Base-Base interactions energy: -282.525 where: short stacking energy: -109.776 Base-Backbone interact. energy: -0.439 local terms energy: -133.090017 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -28.923 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: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -426.784037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.784037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.784037 (E_RNA) where: Base-Base interactions energy: -299.569 where: short stacking energy: -117.062 Base-Backbone interact. energy: -0.750 local terms energy: -126.464677 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -345.719678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.719678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.719678 (E_RNA) where: Base-Base interactions energy: -234.862 where: short stacking energy: -109.352 Base-Backbone interact. energy: -0.228 local terms energy: -110.629663 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -24.076 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: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -298.601214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.601214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.601214 (E_RNA) where: Base-Base interactions energy: -190.796 where: short stacking energy: -102.363 Base-Backbone interact. energy: -0.102 local terms energy: -107.703611 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -26.921 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: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -141.363347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.363347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.363347 (E_RNA) where: Base-Base interactions energy: -49.409 where: short stacking energy: -49.409 Base-Backbone interact. energy: -0.117 local terms energy: -91.837647 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -7.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -463.752601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.752601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.752601 (E_RNA) where: Base-Base interactions energy: -329.731 where: short stacking energy: -126.810 Base-Backbone interact. energy: -0.383 local terms energy: -133.638480 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -472.405816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.405816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.405816 (E_RNA) where: Base-Base interactions energy: -336.189 where: short stacking energy: -134.812 Base-Backbone interact. energy: -1.048 local terms energy: -135.169009 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -15.850 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: 346 Temperature: 1.000000 Total energy: -451.356281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.356281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.356281 (E_RNA) where: Base-Base interactions energy: -321.131 where: short stacking energy: -128.192 Base-Backbone interact. energy: -0.181 local terms energy: -130.045022 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -446.344316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.344316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.344316 (E_RNA) where: Base-Base interactions energy: -306.365 where: short stacking energy: -127.355 Base-Backbone interact. energy: -0.189 local terms energy: -139.790847 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -438.213803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.213803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.213803 (E_RNA) where: Base-Base interactions energy: -318.203 where: short stacking energy: -129.910 Base-Backbone interact. energy: -0.029 local terms energy: -119.981982 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -13.997 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: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -432.366175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.366175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.366175 (E_RNA) where: Base-Base interactions energy: -302.934 where: short stacking energy: -129.638 Base-Backbone interact. energy: 0.444 local terms energy: -129.876800 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -33.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -406.876400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.876400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.876400 (E_RNA) where: Base-Base interactions energy: -287.738 where: short stacking energy: -118.719 Base-Backbone interact. energy: -0.169 local terms energy: -118.969728 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -332.869305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.869305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.869305 (E_RNA) where: Base-Base interactions energy: -227.850 where: short stacking energy: -86.928 Base-Backbone interact. energy: -0.600 local terms energy: -104.419080 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -21.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -297.803750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.803750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.803750 (E_RNA) where: Base-Base interactions energy: -193.154 where: short stacking energy: -92.058 Base-Backbone interact. energy: 0.120 local terms energy: -104.769702 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -27.544 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: 346 Temperature: 1.350000 Total energy: -166.967830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.967830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.967830 (E_RNA) where: Base-Base interactions energy: -81.439 where: short stacking energy: -47.383 Base-Backbone interact. energy: -0.901 local terms energy: -84.628338 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -5.854 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: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -469.184419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.184419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.184419 (E_RNA) where: Base-Base interactions energy: -335.088 where: short stacking energy: -129.572 Base-Backbone interact. energy: -0.093 local terms energy: -134.003820 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -456.957530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.957530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.957530 (E_RNA) where: Base-Base interactions energy: -331.598 where: short stacking energy: -124.290 Base-Backbone interact. energy: -0.113 local terms energy: -125.246862 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -16.720 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: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -463.545229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.545229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.545229 (E_RNA) where: Base-Base interactions energy: -324.721 where: short stacking energy: -132.461 Base-Backbone interact. energy: 0.986 local terms energy: -139.809704 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -35.730 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: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -436.914618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.914618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.914618 (E_RNA) where: Base-Base interactions energy: -304.496 where: short stacking energy: -120.901 Base-Backbone interact. energy: -0.747 local terms energy: -131.671302 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -442.872695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.872695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.872695 (E_RNA) where: Base-Base interactions energy: -312.430 where: short stacking energy: -127.069 Base-Backbone interact. energy: -0.242 local terms energy: -130.200283 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -430.869085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.869085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.869085 (E_RNA) where: Base-Base interactions energy: -298.041 where: short stacking energy: -121.007 Base-Backbone interact. energy: -0.443 local terms energy: -132.385301 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -426.819145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.819145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.819145 (E_RNA) where: Base-Base interactions energy: -302.939 where: short stacking energy: -121.119 Base-Backbone interact. energy: 1.806 local terms energy: -125.686524 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -14.351 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: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -362.554536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.554536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.554536 (E_RNA) where: Base-Base interactions energy: -239.658 where: short stacking energy: -111.556 Base-Backbone interact. energy: -1.196 local terms energy: -121.700218 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -32.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -285.701345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.701345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.701345 (E_RNA) where: Base-Base interactions energy: -186.466 where: short stacking energy: -91.178 Base-Backbone interact. energy: -0.100 local terms energy: -99.135766 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -15.538 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: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -127.049343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.049343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.049343 (E_RNA) where: Base-Base interactions energy: -52.287 where: short stacking energy: -40.776 Base-Backbone interact. energy: -0.908 local terms energy: -73.854421 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: 6.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -465.509110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.509110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.509110 (E_RNA) where: Base-Base interactions energy: -327.602 where: short stacking energy: -127.879 Base-Backbone interact. energy: -0.709 local terms energy: -137.198123 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -472.277869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.277869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.277869 (E_RNA) where: Base-Base interactions energy: -333.617 where: short stacking energy: -140.436 Base-Backbone interact. energy: -0.072 local terms energy: -138.588165 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -470.367189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.367189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.367189 (E_RNA) where: Base-Base interactions energy: -339.798 where: short stacking energy: -138.372 Base-Backbone interact. energy: -0.044 local terms energy: -130.525369 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -37.521 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: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -447.425543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.425543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.425543 (E_RNA) where: Base-Base interactions energy: -308.660 where: short stacking energy: -127.146 Base-Backbone interact. energy: -0.077 local terms energy: -138.688434 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -441.432970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.432970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.432970 (E_RNA) where: Base-Base interactions energy: -318.852 where: short stacking energy: -127.305 Base-Backbone interact. energy: -0.206 local terms energy: -122.375564 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -31.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -433.097361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.097361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.097361 (E_RNA) where: Base-Base interactions energy: -309.808 where: short stacking energy: -124.650 Base-Backbone interact. energy: -0.490 local terms energy: -122.799285 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -441.471152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.471152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.471152 (E_RNA) where: Base-Base interactions energy: -312.460 where: short stacking energy: -127.512 Base-Backbone interact. energy: -0.356 local terms energy: -128.654760 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -353.032781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.032781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.032781 (E_RNA) where: Base-Base interactions energy: -247.959 where: short stacking energy: -102.666 Base-Backbone interact. energy: -0.182 local terms energy: -104.891278 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -303.172153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.172153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.172153 (E_RNA) where: Base-Base interactions energy: -204.766 where: short stacking energy: -87.829 Base-Backbone interact. energy: -0.238 local terms energy: -98.168459 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -6.882 tors. eta vs tors. theta energy: -23.152 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: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -129.413550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.413550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.413550 (E_RNA) where: Base-Base interactions energy: -50.306 where: short stacking energy: -38.701 Base-Backbone interact. energy: -1.343 local terms energy: -77.764375 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: 6.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -465.860290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.860290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.860290 (E_RNA) where: Base-Base interactions energy: -327.104 where: short stacking energy: -130.811 Base-Backbone interact. energy: -0.216 local terms energy: -138.540712 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -32.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -465.463723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.463723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.463723 (E_RNA) where: Base-Base interactions energy: -329.856 where: short stacking energy: -143.097 Base-Backbone interact. energy: -0.159 local terms energy: -135.448542 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -466.926484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.926484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.926484 (E_RNA) where: Base-Base interactions energy: -328.782 where: short stacking energy: -134.805 Base-Backbone interact. energy: -0.374 local terms energy: -137.770396 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -445.946715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.946715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.946715 (E_RNA) where: Base-Base interactions energy: -319.267 where: short stacking energy: -133.227 Base-Backbone interact. energy: 0.792 local terms energy: -127.471372 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -20.516 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: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -444.586062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.586062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.586062 (E_RNA) where: Base-Base interactions energy: -317.652 where: short stacking energy: -127.017 Base-Backbone interact. energy: -0.609 local terms energy: -126.324694 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -33.887 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: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -424.891420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.891420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.891420 (E_RNA) where: Base-Base interactions energy: -310.864 where: short stacking energy: -124.181 Base-Backbone interact. energy: 0.543 local terms energy: -114.570546 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -32.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -434.747537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.747537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.747537 (E_RNA) where: Base-Base interactions energy: -309.224 where: short stacking energy: -140.299 Base-Backbone interact. energy: 1.258 local terms energy: -126.781415 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -41.105 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: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -364.303749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.303749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.303749 (E_RNA) where: Base-Base interactions energy: -234.646 where: short stacking energy: -110.164 Base-Backbone interact. energy: -0.740 local terms energy: -128.918524 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -31.291 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: 349 Temperature: 1.300000 Total energy: -337.373302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.373302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.373302 (E_RNA) where: Base-Base interactions energy: -227.660 where: short stacking energy: -102.984 Base-Backbone interact. energy: -0.980 local terms energy: -108.732947 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -30.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -132.608643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.608643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.608643 (E_RNA) where: Base-Base interactions energy: -54.477 where: short stacking energy: -54.477 Base-Backbone interact. energy: -0.112 local terms energy: -78.019410 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -1.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -458.885072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.885072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.885072 (E_RNA) where: Base-Base interactions energy: -333.609 where: short stacking energy: -132.579 Base-Backbone interact. energy: -0.367 local terms energy: -124.909123 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -34.923 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: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -464.232945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.232945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.232945 (E_RNA) where: Base-Base interactions energy: -324.153 where: short stacking energy: -136.427 Base-Backbone interact. energy: -0.053 local terms energy: -140.026354 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -454.633547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.633547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.633547 (E_RNA) where: Base-Base interactions energy: -323.785 where: short stacking energy: -136.373 Base-Backbone interact. energy: -0.128 local terms energy: -130.720113 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -445.812617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.812617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.812617 (E_RNA) where: Base-Base interactions energy: -328.583 where: short stacking energy: -136.373 Base-Backbone interact. energy: -0.467 local terms energy: -116.762232 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -440.881150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.881150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.881150 (E_RNA) where: Base-Base interactions energy: -311.709 where: short stacking energy: -134.978 Base-Backbone interact. energy: -0.042 local terms energy: -129.130528 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -438.545068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.545068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.545068 (E_RNA) where: Base-Base interactions energy: -314.499 where: short stacking energy: -125.685 Base-Backbone interact. energy: 0.700 local terms energy: -124.746042 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -19.462 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: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -417.689597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.689597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.689597 (E_RNA) where: Base-Base interactions energy: -295.951 where: short stacking energy: -124.393 Base-Backbone interact. energy: -0.588 local terms energy: -121.150199 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -31.355 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: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -363.314718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.314718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.314718 (E_RNA) where: Base-Base interactions energy: -252.257 where: short stacking energy: -111.204 Base-Backbone interact. energy: -0.128 local terms energy: -110.930294 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -28.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -293.881414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.881414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.881414 (E_RNA) where: Base-Base interactions energy: -185.093 where: short stacking energy: -88.879 Base-Backbone interact. energy: -0.756 local terms energy: -108.032547 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -21.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -129.103486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.103486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.103486 (E_RNA) where: Base-Base interactions energy: -50.664 where: short stacking energy: -36.735 Base-Backbone interact. energy: 0.069 local terms energy: -78.508967 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -10.733 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: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -471.913778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.913778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.913778 (E_RNA) where: Base-Base interactions energy: -334.757 where: short stacking energy: -137.577 Base-Backbone interact. energy: -0.643 local terms energy: -136.514012 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -464.618808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.618808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.618808 (E_RNA) where: Base-Base interactions energy: -316.241 where: short stacking energy: -130.016 Base-Backbone interact. energy: -0.207 local terms energy: -148.171030 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -35.684 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: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -455.248587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.248587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.248587 (E_RNA) where: Base-Base interactions energy: -326.357 where: short stacking energy: -136.315 Base-Backbone interact. energy: -0.043 local terms energy: -128.848892 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -455.802075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.802075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.802075 (E_RNA) where: Base-Base interactions energy: -310.129 where: short stacking energy: -134.802 Base-Backbone interact. energy: -0.087 local terms energy: -145.586213 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -41.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -424.446269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.446269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.446269 (E_RNA) where: Base-Base interactions energy: -306.813 where: short stacking energy: -121.253 Base-Backbone interact. energy: -0.157 local terms energy: -117.476934 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -34.779 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: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -432.614377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.614377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.614377 (E_RNA) where: Base-Base interactions energy: -312.530 where: short stacking energy: -123.785 Base-Backbone interact. energy: 0.044 local terms energy: -120.127798 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -33.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -415.721472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.721472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.721472 (E_RNA) where: Base-Base interactions energy: -291.356 where: short stacking energy: -127.839 Base-Backbone interact. energy: -1.500 local terms energy: -122.864558 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -359.994011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.994011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.994011 (E_RNA) where: Base-Base interactions energy: -250.897 where: short stacking energy: -110.965 Base-Backbone interact. energy: 0.131 local terms energy: -109.227805 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -325.320696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.320696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.320696 (E_RNA) where: Base-Base interactions energy: -217.898 where: short stacking energy: -97.922 Base-Backbone interact. energy: -0.047 local terms energy: -107.376302 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -21.694 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: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -134.176796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.176796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.176796 (E_RNA) where: Base-Base interactions energy: -55.299 where: short stacking energy: -41.991 Base-Backbone interact. energy: -0.297 local terms energy: -78.580720 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -1.604 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: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -477.601671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.601671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.601671 (E_RNA) where: Base-Base interactions energy: -327.861 where: short stacking energy: -132.939 Base-Backbone interact. energy: -2.079 local terms energy: -147.662007 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -463.602664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.602664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.602664 (E_RNA) where: Base-Base interactions energy: -329.248 where: short stacking energy: -133.857 Base-Backbone interact. energy: -0.220 local terms energy: -134.134707 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -19.429 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: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -471.765793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.765793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.765793 (E_RNA) where: Base-Base interactions energy: -339.596 where: short stacking energy: -142.474 Base-Backbone interact. energy: -0.130 local terms energy: -132.040179 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -458.588185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.588185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.588185 (E_RNA) where: Base-Base interactions energy: -328.500 where: short stacking energy: -136.824 Base-Backbone interact. energy: -0.140 local terms energy: -129.947668 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -437.579351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.579351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.579351 (E_RNA) where: Base-Base interactions energy: -304.833 where: short stacking energy: -121.493 Base-Backbone interact. energy: -0.101 local terms energy: -132.644783 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -34.491 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: 352 Temperature: 1.150000 Total energy: -435.953108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.953108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.953108 (E_RNA) where: Base-Base interactions energy: -313.814 where: short stacking energy: -133.134 Base-Backbone interact. energy: -0.804 local terms energy: -121.335472 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -19.029 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: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -432.886706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.886706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.886706 (E_RNA) where: Base-Base interactions energy: -310.265 where: short stacking energy: -131.969 Base-Backbone interact. energy: 1.253 local terms energy: -123.875228 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -38.148 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: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -354.845863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.845863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.845863 (E_RNA) where: Base-Base interactions energy: -244.633 where: short stacking energy: -109.623 Base-Backbone interact. energy: 0.166 local terms energy: -110.378317 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -24.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -306.715616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.715616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.715616 (E_RNA) where: Base-Base interactions energy: -215.231 where: short stacking energy: -94.431 Base-Backbone interact. energy: -0.133 local terms energy: -91.350739 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -20.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -126.291373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.291373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.291373 (E_RNA) where: Base-Base interactions energy: -32.356 where: short stacking energy: -31.705 Base-Backbone interact. energy: -0.308 local terms energy: -93.627779 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -1.534 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: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -473.930717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.930717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.930717 (E_RNA) where: Base-Base interactions energy: -332.041 where: short stacking energy: -139.450 Base-Backbone interact. energy: -0.393 local terms energy: -141.496719 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -37.691 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: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -477.854968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.854968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.854968 (E_RNA) where: Base-Base interactions energy: -331.391 where: short stacking energy: -137.425 Base-Backbone interact. energy: -0.824 local terms energy: -145.639995 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -450.720045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.720045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.720045 (E_RNA) where: Base-Base interactions energy: -323.455 where: short stacking energy: -131.192 Base-Backbone interact. energy: -0.065 local terms energy: -127.199926 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -440.441935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.441935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.441935 (E_RNA) where: Base-Base interactions energy: -315.801 where: short stacking energy: -117.055 Base-Backbone interact. energy: -0.160 local terms energy: -124.480558 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -31.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -450.018601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.018601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.018601 (E_RNA) where: Base-Base interactions energy: -317.347 where: short stacking energy: -134.041 Base-Backbone interact. energy: -0.071 local terms energy: -132.600754 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -443.112044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.112044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.112044 (E_RNA) where: Base-Base interactions energy: -308.334 where: short stacking energy: -118.587 Base-Backbone interact. energy: -0.829 local terms energy: -133.949128 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -37.748 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: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -431.412593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.412593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.412593 (E_RNA) where: Base-Base interactions energy: -298.171 where: short stacking energy: -118.719 Base-Backbone interact. energy: -0.136 local terms energy: -133.105298 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -34.001 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: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -339.335070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.335070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.335070 (E_RNA) where: Base-Base interactions energy: -230.821 where: short stacking energy: -98.647 Base-Backbone interact. energy: -0.332 local terms energy: -108.181585 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -19.623 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: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -289.688315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.688315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.688315 (E_RNA) where: Base-Base interactions energy: -184.854 where: short stacking energy: -83.539 Base-Backbone interact. energy: 0.187 local terms energy: -105.021992 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -13.559 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: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -139.551100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.551100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.551100 (E_RNA) where: Base-Base interactions energy: -52.170 where: short stacking energy: -50.582 Base-Backbone interact. energy: 0.248 local terms energy: -87.628633 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -2.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -481.723877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.723877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.723877 (E_RNA) where: Base-Base interactions energy: -337.436 where: short stacking energy: -139.830 Base-Backbone interact. energy: -0.002 local terms energy: -144.286099 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -474.875340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.875340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.875340 (E_RNA) where: Base-Base interactions energy: -330.286 where: short stacking energy: -136.034 Base-Backbone interact. energy: -0.006 local terms energy: -144.583460 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -444.783191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.783191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.783191 (E_RNA) where: Base-Base interactions energy: -312.412 where: short stacking energy: -126.252 Base-Backbone interact. energy: -1.193 local terms energy: -131.178528 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -32.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -433.710779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.710779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.710779 (E_RNA) where: Base-Base interactions energy: -306.499 where: short stacking energy: -125.838 Base-Backbone interact. energy: -1.253 local terms energy: -125.958965 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -35.026 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: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -450.487004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.487004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.487004 (E_RNA) where: Base-Base interactions energy: -320.838 where: short stacking energy: -125.741 Base-Backbone interact. energy: -0.227 local terms energy: -129.421221 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -18.298 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: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -436.439685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.439685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.439685 (E_RNA) where: Base-Base interactions energy: -303.499 where: short stacking energy: -125.182 Base-Backbone interact. energy: -0.755 local terms energy: -132.185861 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -37.133 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: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -430.195683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.195683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.195683 (E_RNA) where: Base-Base interactions energy: -299.188 where: short stacking energy: -121.785 Base-Backbone interact. energy: -0.157 local terms energy: -130.851013 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -36.995 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: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -325.443243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.443243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.443243 (E_RNA) where: Base-Base interactions energy: -212.897 where: short stacking energy: -88.989 Base-Backbone interact. energy: -0.290 local terms energy: -112.256301 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -23.147 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: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -299.159094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.159094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.159094 (E_RNA) where: Base-Base interactions energy: -192.851 where: short stacking energy: -90.294 Base-Backbone interact. energy: -0.320 local terms energy: -105.988317 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -21.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -139.969369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.969369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.969369 (E_RNA) where: Base-Base interactions energy: -45.533 where: short stacking energy: -45.533 Base-Backbone interact. energy: -0.390 local terms energy: -94.046684 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -10.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -481.948507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.948507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.948507 (E_RNA) where: Base-Base interactions energy: -346.929 where: short stacking energy: -151.114 Base-Backbone interact. energy: -0.025 local terms energy: -134.994400 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -478.496542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.496542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.496542 (E_RNA) where: Base-Base interactions energy: -332.700 where: short stacking energy: -137.517 Base-Backbone interact. energy: -0.079 local terms energy: -145.718104 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -441.349023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.349023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.349023 (E_RNA) where: Base-Base interactions energy: -308.876 where: short stacking energy: -126.115 Base-Backbone interact. energy: -0.092 local terms energy: -132.380796 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -33.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -451.825461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.825461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.825461 (E_RNA) where: Base-Base interactions energy: -316.727 where: short stacking energy: -133.651 Base-Backbone interact. energy: -0.101 local terms energy: -134.997191 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -20.614 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: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -428.023906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.023906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.023906 (E_RNA) where: Base-Base interactions energy: -313.093 where: short stacking energy: -124.611 Base-Backbone interact. energy: -0.890 local terms energy: -114.041140 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -29.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -437.554939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.554939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.554939 (E_RNA) where: Base-Base interactions energy: -310.933 where: short stacking energy: -123.623 Base-Backbone interact. energy: -0.258 local terms energy: -126.364750 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -34.938 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: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -421.693334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.693334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.693334 (E_RNA) where: Base-Base interactions energy: -304.611 where: short stacking energy: -126.441 Base-Backbone interact. energy: -0.990 local terms energy: -116.092926 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -34.007 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: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -327.665180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.665180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.665180 (E_RNA) where: Base-Base interactions energy: -215.127 where: short stacking energy: -90.759 Base-Backbone interact. energy: -0.109 local terms energy: -112.429242 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -21.253 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: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -320.669718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.669718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.669718 (E_RNA) where: Base-Base interactions energy: -226.931 where: short stacking energy: -98.287 Base-Backbone interact. energy: -1.398 local terms energy: -92.340794 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -124.287863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.287863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.287863 (E_RNA) where: Base-Base interactions energy: -46.899 where: short stacking energy: -46.899 Base-Backbone interact. energy: 1.506 local terms energy: -78.894669 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -0.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -467.846494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.846494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.846494 (E_RNA) where: Base-Base interactions energy: -328.183 where: short stacking energy: -141.606 Base-Backbone interact. energy: -0.066 local terms energy: -139.597300 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -480.949256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.949256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.949256 (E_RNA) where: Base-Base interactions energy: -346.318 where: short stacking energy: -145.756 Base-Backbone interact. energy: 0.302 local terms energy: -134.933420 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -41.513 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: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -460.101789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.101789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.101789 (E_RNA) where: Base-Base interactions energy: -326.228 where: short stacking energy: -131.659 Base-Backbone interact. energy: -0.287 local terms energy: -133.586838 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -16.803 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: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -439.722567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.722567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.722567 (E_RNA) where: Base-Base interactions energy: -305.935 where: short stacking energy: -128.725 Base-Backbone interact. energy: -0.069 local terms energy: -133.718439 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -37.243 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: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -442.845091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.845091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.845091 (E_RNA) where: Base-Base interactions energy: -307.991 where: short stacking energy: -129.793 Base-Backbone interact. energy: -1.204 local terms energy: -133.649973 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -424.730059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.730059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.730059 (E_RNA) where: Base-Base interactions energy: -303.964 where: short stacking energy: -128.952 Base-Backbone interact. energy: -1.584 local terms energy: -119.182083 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -421.615995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.615995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.615995 (E_RNA) where: Base-Base interactions energy: -298.658 where: short stacking energy: -124.097 Base-Backbone interact. energy: -0.663 local terms energy: -122.295075 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -34.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -330.308637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.308637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.308637 (E_RNA) where: Base-Base interactions energy: -223.221 where: short stacking energy: -89.735 Base-Backbone interact. energy: -0.733 local terms energy: -106.353658 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -17.542 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: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -332.254258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.254258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.254258 (E_RNA) where: Base-Base interactions energy: -222.469 where: short stacking energy: -94.695 Base-Backbone interact. energy: -0.636 local terms energy: -109.149843 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -22.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -146.365894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.365894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.365894 (E_RNA) where: Base-Base interactions energy: -54.626 where: short stacking energy: -50.923 Base-Backbone interact. energy: -0.580 local terms energy: -91.160087 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -9.148 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: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -477.552650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.552650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.552650 (E_RNA) where: Base-Base interactions energy: -336.363 where: short stacking energy: -134.087 Base-Backbone interact. energy: -0.253 local terms energy: -140.936449 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -38.648 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: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -460.128726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.128726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.128726 (E_RNA) where: Base-Base interactions energy: -315.450 where: short stacking energy: -137.739 Base-Backbone interact. energy: -0.129 local terms energy: -144.549285 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -39.129 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: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -454.818175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.818175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.818175 (E_RNA) where: Base-Base interactions energy: -320.620 where: short stacking energy: -140.470 Base-Backbone interact. energy: -0.478 local terms energy: -133.719666 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -22.527 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: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -461.276659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.276659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.276659 (E_RNA) where: Base-Base interactions energy: -327.901 where: short stacking energy: -139.675 Base-Backbone interact. energy: -0.343 local terms energy: -133.032454 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -443.440416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.440416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.440416 (E_RNA) where: Base-Base interactions energy: -314.404 where: short stacking energy: -132.372 Base-Backbone interact. energy: -0.076 local terms energy: -128.960404 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -34.011 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: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -420.232760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.232760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.232760 (E_RNA) where: Base-Base interactions energy: -286.536 where: short stacking energy: -120.745 Base-Backbone interact. energy: -0.165 local terms energy: -133.531678 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -424.370028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.370028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.370028 (E_RNA) where: Base-Base interactions energy: -288.840 where: short stacking energy: -117.519 Base-Backbone interact. energy: -0.039 local terms energy: -135.491409 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -340.369340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.369340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.369340 (E_RNA) where: Base-Base interactions energy: -235.942 where: short stacking energy: -106.377 Base-Backbone interact. energy: -0.083 local terms energy: -104.344614 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -324.866194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.866194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.866194 (E_RNA) where: Base-Base interactions energy: -216.114 where: short stacking energy: -92.127 Base-Backbone interact. energy: -0.657 local terms energy: -108.094988 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -22.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -128.275236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.275236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.275236 (E_RNA) where: Base-Base interactions energy: -36.291 where: short stacking energy: -33.139 Base-Backbone interact. energy: 0.302 local terms energy: -92.286003 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -4.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -470.956302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.956302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.956302 (E_RNA) where: Base-Base interactions energy: -339.788 where: short stacking energy: -132.959 Base-Backbone interact. energy: -0.623 local terms energy: -130.545038 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -16.149 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: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -467.183542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.183542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.183542 (E_RNA) where: Base-Base interactions energy: -334.336 where: short stacking energy: -141.633 Base-Backbone interact. energy: -0.030 local terms energy: -132.817045 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -457.363163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.363163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.363163 (E_RNA) where: Base-Base interactions energy: -321.415 where: short stacking energy: -139.491 Base-Backbone interact. energy: -0.961 local terms energy: -134.986910 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -459.182428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.182428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.182428 (E_RNA) where: Base-Base interactions energy: -325.161 where: short stacking energy: -136.059 Base-Backbone interact. energy: -0.117 local terms energy: -133.904577 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -37.792 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: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -437.864775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.864775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.864775 (E_RNA) where: Base-Base interactions energy: -314.891 where: short stacking energy: -123.168 Base-Backbone interact. energy: -0.579 local terms energy: -122.393900 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -18.355 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: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -435.844671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.844671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.844671 (E_RNA) where: Base-Base interactions energy: -309.042 where: short stacking energy: -133.536 Base-Backbone interact. energy: -1.017 local terms energy: -125.785427 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -36.584 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: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -408.343199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.343199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.343199 (E_RNA) where: Base-Base interactions energy: -291.984 where: short stacking energy: -120.056 Base-Backbone interact. energy: -0.159 local terms energy: -116.200869 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -17.334 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: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -353.729462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.729462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.729462 (E_RNA) where: Base-Base interactions energy: -246.319 where: short stacking energy: -109.416 Base-Backbone interact. energy: -0.724 local terms energy: -106.686546 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -30.693 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: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -341.315671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.315671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.315671 (E_RNA) where: Base-Base interactions energy: -222.780 where: short stacking energy: -96.052 Base-Backbone interact. energy: -0.046 local terms energy: -118.489550 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -30.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -134.827337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.827337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.827337 (E_RNA) where: Base-Base interactions energy: -47.910 where: short stacking energy: -43.772 Base-Backbone interact. energy: 0.034 local terms energy: -86.951573 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -1.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -460.276057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.276057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.276057 (E_RNA) where: Base-Base interactions energy: -336.440 where: short stacking energy: -137.044 Base-Backbone interact. energy: -0.095 local terms energy: -123.740667 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -19.447 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: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -472.644809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.644809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.644809 (E_RNA) where: Base-Base interactions energy: -332.842 where: short stacking energy: -142.025 Base-Backbone interact. energy: -0.539 local terms energy: -139.263928 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -480.058589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.058589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.058589 (E_RNA) where: Base-Base interactions energy: -336.198 where: short stacking energy: -141.784 Base-Backbone interact. energy: -0.587 local terms energy: -143.273414 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -440.217977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.217977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.217977 (E_RNA) where: Base-Base interactions energy: -312.032 where: short stacking energy: -123.535 Base-Backbone interact. energy: -0.195 local terms energy: -127.990495 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -36.317 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: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -421.012831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.012831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.012831 (E_RNA) where: Base-Base interactions energy: -295.888 where: short stacking energy: -119.563 Base-Backbone interact. energy: -0.857 local terms energy: -124.268319 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -29.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -431.680031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.680031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.680031 (E_RNA) where: Base-Base interactions energy: -292.103 where: short stacking energy: -123.214 Base-Backbone interact. energy: -0.172 local terms energy: -139.404965 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -40.760 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: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -424.045836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.045836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.045836 (E_RNA) where: Base-Base interactions energy: -295.786 where: short stacking energy: -122.689 Base-Backbone interact. energy: -0.319 local terms energy: -127.940539 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -32.738 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: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -373.622551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.622551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.622551 (E_RNA) where: Base-Base interactions energy: -265.757 where: short stacking energy: -118.106 Base-Backbone interact. energy: -0.004 local terms energy: -107.862000 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -33.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -337.894584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.894584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.894584 (E_RNA) where: Base-Base interactions energy: -227.162 where: short stacking energy: -98.496 Base-Backbone interact. energy: -0.147 local terms energy: -110.585473 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -29.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -126.685214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.685214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.685214 (E_RNA) where: Base-Base interactions energy: -51.245 where: short stacking energy: -47.893 Base-Backbone interact. energy: 0.853 local terms energy: -76.293613 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -4.282 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: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -472.065844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.065844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.065844 (E_RNA) where: Base-Base interactions energy: -327.172 where: short stacking energy: -139.547 Base-Backbone interact. energy: -1.104 local terms energy: -143.789495 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -471.946224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.946224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.946224 (E_RNA) where: Base-Base interactions energy: -322.106 where: short stacking energy: -131.134 Base-Backbone interact. energy: -0.814 local terms energy: -149.026161 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -459.284404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.284404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.284404 (E_RNA) where: Base-Base interactions energy: -320.620 where: short stacking energy: -138.434 Base-Backbone interact. energy: -0.001 local terms energy: -138.663464 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -442.822923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.822923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.822923 (E_RNA) where: Base-Base interactions energy: -323.243 where: short stacking energy: -129.096 Base-Backbone interact. energy: -1.023 local terms energy: -118.557114 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -443.335338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.335338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.335338 (E_RNA) where: Base-Base interactions energy: -304.665 where: short stacking energy: -127.165 Base-Backbone interact. energy: -2.053 local terms energy: -136.616927 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -427.842936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.842936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.842936 (E_RNA) where: Base-Base interactions energy: -307.502 where: short stacking energy: -128.240 Base-Backbone interact. energy: -0.110 local terms energy: -120.231662 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -19.053 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: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -340.341790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.341790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.341790 (E_RNA) where: Base-Base interactions energy: -230.698 where: short stacking energy: -102.560 Base-Backbone interact. energy: 0.918 local terms energy: -110.561828 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -24.222 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: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -404.308199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.308199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.308199 (E_RNA) where: Base-Base interactions energy: -289.189 where: short stacking energy: -119.485 Base-Backbone interact. energy: -0.817 local terms energy: -114.302272 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -32.358 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: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -350.901200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.901200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.901200 (E_RNA) where: Base-Base interactions energy: -233.200 where: short stacking energy: -95.106 Base-Backbone interact. energy: -0.878 local terms energy: -116.822821 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -24.466 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: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -127.051287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.051287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.051287 (E_RNA) where: Base-Base interactions energy: -41.316 where: short stacking energy: -41.316 Base-Backbone interact. energy: -0.074 local terms energy: -85.660735 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: 0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -484.038411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.038411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.038411 (E_RNA) where: Base-Base interactions energy: -350.392 where: short stacking energy: -146.255 Base-Backbone interact. energy: -0.242 local terms energy: -133.404622 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -473.043947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.043947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.043947 (E_RNA) where: Base-Base interactions energy: -340.275 where: short stacking energy: -136.539 Base-Backbone interact. energy: -0.456 local terms energy: -132.313148 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -40.258 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: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -457.346837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.346837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.346837 (E_RNA) where: Base-Base interactions energy: -329.805 where: short stacking energy: -138.960 Base-Backbone interact. energy: -0.070 local terms energy: -127.472331 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -36.820 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: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -453.925505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.925505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.925505 (E_RNA) where: Base-Base interactions energy: -335.070 where: short stacking energy: -134.025 Base-Backbone interact. energy: -0.322 local terms energy: -118.533146 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -31.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -451.130062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.130062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.130062 (E_RNA) where: Base-Base interactions energy: -326.446 where: short stacking energy: -132.870 Base-Backbone interact. energy: -0.020 local terms energy: -124.664341 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -373.792702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.792702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.792702 (E_RNA) where: Base-Base interactions energy: -250.556 where: short stacking energy: -110.187 Base-Backbone interact. energy: -0.099 local terms energy: -123.137572 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -25.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -428.688153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.688153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.688153 (E_RNA) where: Base-Base interactions energy: -295.299 where: short stacking energy: -127.313 Base-Backbone interact. energy: -0.691 local terms energy: -132.698198 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -422.631522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.631522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.631522 (E_RNA) where: Base-Base interactions energy: -291.027 where: short stacking energy: -112.726 Base-Backbone interact. energy: -0.309 local terms energy: -131.295235 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -353.793594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.793594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.793594 (E_RNA) where: Base-Base interactions energy: -248.121 where: short stacking energy: -109.726 Base-Backbone interact. energy: -0.191 local terms energy: -105.481937 where: bonds (distance) C4'-P energy: -12.079 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -30.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -132.867407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.867407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.867407 (E_RNA) where: Base-Base interactions energy: -58.543 where: short stacking energy: -54.568 Base-Backbone interact. energy: -0.193 local terms energy: -74.131940 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -11.429 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -1.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -490.963363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.963363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.963363 (E_RNA) where: Base-Base interactions energy: -349.050 where: short stacking energy: -146.371 Base-Backbone interact. energy: -0.003 local terms energy: -141.911162 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -40.594 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: 362 Temperature: 0.950000 Total energy: -461.934630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.934630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.934630 (E_RNA) where: Base-Base interactions energy: -327.603 where: short stacking energy: -133.542 Base-Backbone interact. energy: -0.024 local terms energy: -134.307448 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -467.364205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.364205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.364205 (E_RNA) where: Base-Base interactions energy: -324.166 where: short stacking energy: -137.161 Base-Backbone interact. energy: -1.086 local terms energy: -142.112394 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -450.397626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.397626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.397626 (E_RNA) where: Base-Base interactions energy: -316.762 where: short stacking energy: -134.569 Base-Backbone interact. energy: -0.236 local terms energy: -133.400342 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -39.607 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: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -440.539563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.539563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.539563 (E_RNA) where: Base-Base interactions energy: -312.843 where: short stacking energy: -125.724 Base-Backbone interact. energy: -0.113 local terms energy: -127.583451 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -33.837 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: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -362.172578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.172578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.172578 (E_RNA) where: Base-Base interactions energy: -245.795 where: short stacking energy: -117.923 Base-Backbone interact. energy: -0.035 local terms energy: -116.343498 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -28.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -417.397099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.397099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.397099 (E_RNA) where: Base-Base interactions energy: -309.617 where: short stacking energy: -129.056 Base-Backbone interact. energy: -0.186 local terms energy: -107.594317 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -31.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -346.874520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.874520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.874520 (E_RNA) where: Base-Base interactions energy: -234.564 where: short stacking energy: -90.813 Base-Backbone interact. energy: -0.444 local terms energy: -111.866432 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -16.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -291.165504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.165504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.165504 (E_RNA) where: Base-Base interactions energy: -193.813 where: short stacking energy: -76.643 Base-Backbone interact. energy: -0.441 local terms energy: -96.911235 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -13.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -124.231680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.231680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.231680 (E_RNA) where: Base-Base interactions energy: -57.993 where: short stacking energy: -39.175 Base-Backbone interact. energy: 3.020 local terms energy: -69.258553 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -7.432 tors. eta vs tors. theta energy: 1.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -484.020855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.020855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.020855 (E_RNA) where: Base-Base interactions energy: -341.586 where: short stacking energy: -141.312 Base-Backbone interact. energy: 0.985 local terms energy: -143.420357 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -43.191 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: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -467.972319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.972319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.972319 (E_RNA) where: Base-Base interactions energy: -327.927 where: short stacking energy: -136.302 Base-Backbone interact. energy: -0.429 local terms energy: -139.616445 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -36.873 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: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -465.782114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.782114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.782114 (E_RNA) where: Base-Base interactions energy: -330.643 where: short stacking energy: -142.090 Base-Backbone interact. energy: -0.007 local terms energy: -135.132565 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -35.942 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: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -444.111890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.111890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.111890 (E_RNA) where: Base-Base interactions energy: -308.765 where: short stacking energy: -119.967 Base-Backbone interact. energy: -0.220 local terms energy: -135.127065 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -31.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -444.535777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.535777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.535777 (E_RNA) where: Base-Base interactions energy: -316.162 where: short stacking energy: -133.496 Base-Backbone interact. energy: -0.266 local terms energy: -128.108243 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -419.474607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.474607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.474607 (E_RNA) where: Base-Base interactions energy: -294.738 where: short stacking energy: -108.260 Base-Backbone interact. energy: -1.323 local terms energy: -123.413781 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -18.409 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: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -359.518249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.518249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.518249 (E_RNA) where: Base-Base interactions energy: -255.270 where: short stacking energy: -112.247 Base-Backbone interact. energy: 0.324 local terms energy: -104.572299 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -24.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -329.660316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.660316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.660316 (E_RNA) where: Base-Base interactions energy: -237.257 where: short stacking energy: -99.145 Base-Backbone interact. energy: -0.356 local terms energy: -92.047847 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -24.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -285.660441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.660441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.660441 (E_RNA) where: Base-Base interactions energy: -183.090 where: short stacking energy: -86.985 Base-Backbone interact. energy: -0.085 local terms energy: -102.485134 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -21.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -129.905616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.905616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.905616 (E_RNA) where: Base-Base interactions energy: -69.435 where: short stacking energy: -44.534 Base-Backbone interact. energy: 0.464 local terms energy: -60.934446 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -9.735 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -5.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -474.940869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.940869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.940869 (E_RNA) where: Base-Base interactions energy: -332.830 where: short stacking energy: -140.961 Base-Backbone interact. energy: -0.005 local terms energy: -142.105640 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -43.843 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: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -472.349492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.349492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.349492 (E_RNA) where: Base-Base interactions energy: -333.231 where: short stacking energy: -142.666 Base-Backbone interact. energy: -0.596 local terms energy: -138.522515 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -463.096690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.096690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.096690 (E_RNA) where: Base-Base interactions energy: -322.745 where: short stacking energy: -130.634 Base-Backbone interact. energy: -0.638 local terms energy: -139.714136 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -37.780 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: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -447.332060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.332060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.332060 (E_RNA) where: Base-Base interactions energy: -309.507 where: short stacking energy: -127.946 Base-Backbone interact. energy: -0.005 local terms energy: -137.819745 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -40.258 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: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -432.445523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.445523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.445523 (E_RNA) where: Base-Base interactions energy: -302.036 where: short stacking energy: -133.681 Base-Backbone interact. energy: -0.584 local terms energy: -129.825848 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -425.772916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.772916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.772916 (E_RNA) where: Base-Base interactions energy: -294.472 where: short stacking energy: -121.078 Base-Backbone interact. energy: -1.228 local terms energy: -130.073699 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -34.820 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: 364 Temperature: 1.200000 Total energy: -378.680619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.680619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.680619 (E_RNA) where: Base-Base interactions energy: -253.673 where: short stacking energy: -112.412 Base-Backbone interact. energy: -0.582 local terms energy: -124.425052 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -30.008 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: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -348.851460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.851460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.851460 (E_RNA) where: Base-Base interactions energy: -237.038 where: short stacking energy: -100.981 Base-Backbone interact. energy: -0.513 local terms energy: -111.300448 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -21.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -277.467404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.467404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.467404 (E_RNA) where: Base-Base interactions energy: -173.454 where: short stacking energy: -80.292 Base-Backbone interact. energy: -0.914 local terms energy: -103.099075 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -15.384 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: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -160.349191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.349191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.349191 (E_RNA) where: Base-Base interactions energy: -80.456 where: short stacking energy: -52.135 Base-Backbone interact. energy: -0.317 local terms energy: -79.576079 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -8.923 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: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -473.456205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.456205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.456205 (E_RNA) where: Base-Base interactions energy: -330.802 where: short stacking energy: -137.603 Base-Backbone interact. energy: -0.021 local terms energy: -142.633234 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -475.925085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.925085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.925085 (E_RNA) where: Base-Base interactions energy: -340.913 where: short stacking energy: -144.603 Base-Backbone interact. energy: -0.998 local terms energy: -134.014530 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -41.238 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: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -451.888663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.888663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.888663 (E_RNA) where: Base-Base interactions energy: -320.319 where: short stacking energy: -130.104 Base-Backbone interact. energy: 0.599 local terms energy: -132.167975 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -30.127 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: 365 Temperature: 1.050000 Total energy: -443.010121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.010121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.010121 (E_RNA) where: Base-Base interactions energy: -313.678 where: short stacking energy: -140.101 Base-Backbone interact. energy: -0.098 local terms energy: -129.234349 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -37.090 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: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -455.245271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.245271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.245271 (E_RNA) where: Base-Base interactions energy: -324.538 where: short stacking energy: -133.864 Base-Backbone interact. energy: 1.095 local terms energy: -131.802225 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -420.868050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.868050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.868050 (E_RNA) where: Base-Base interactions energy: -308.938 where: short stacking energy: -132.768 Base-Backbone interact. energy: -0.013 local terms energy: -111.916625 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -371.865324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.865324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.865324 (E_RNA) where: Base-Base interactions energy: -248.697 where: short stacking energy: -115.729 Base-Backbone interact. energy: -0.198 local terms energy: -122.970444 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -384.032823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.032823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.032823 (E_RNA) where: Base-Base interactions energy: -278.835 where: short stacking energy: -104.269 Base-Backbone interact. energy: 0.504 local terms energy: -105.702050 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -25.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -205.148381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.148381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.148381 (E_RNA) where: Base-Base interactions energy: -114.368 where: short stacking energy: -56.183 Base-Backbone interact. energy: -0.388 local terms energy: -90.392312 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -10.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -154.674961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.674961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.674961 (E_RNA) where: Base-Base interactions energy: -67.556 where: short stacking energy: -52.120 Base-Backbone interact. energy: -0.085 local terms energy: -87.033622 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -10.828 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: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -481.950620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.950620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.950620 (E_RNA) where: Base-Base interactions energy: -338.067 where: short stacking energy: -139.263 Base-Backbone interact. energy: -0.037 local terms energy: -143.846148 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -469.558606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.558606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.558606 (E_RNA) where: Base-Base interactions energy: -331.990 where: short stacking energy: -139.954 Base-Backbone interact. energy: 0.424 local terms energy: -137.992152 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -443.318156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.318156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.318156 (E_RNA) where: Base-Base interactions energy: -300.403 where: short stacking energy: -123.502 Base-Backbone interact. energy: -0.070 local terms energy: -142.844299 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -17.630 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: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -449.593753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.593753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.593753 (E_RNA) where: Base-Base interactions energy: -322.720 where: short stacking energy: -126.136 Base-Backbone interact. energy: 0.371 local terms energy: -127.244692 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -18.207 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: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -445.935639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.935639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.935639 (E_RNA) where: Base-Base interactions energy: -308.537 where: short stacking energy: -127.596 Base-Backbone interact. energy: 0.146 local terms energy: -137.544460 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -430.696008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.696008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.696008 (E_RNA) where: Base-Base interactions energy: -303.251 where: short stacking energy: -122.927 Base-Backbone interact. energy: -0.159 local terms energy: -127.286052 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -37.682 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: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -416.727990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.727990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.727990 (E_RNA) where: Base-Base interactions energy: -299.624 where: short stacking energy: -119.025 Base-Backbone interact. energy: -1.501 local terms energy: -115.602294 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -35.314 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: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -371.992170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.992170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.992170 (E_RNA) where: Base-Base interactions energy: -256.286 where: short stacking energy: -111.183 Base-Backbone interact. energy: -0.360 local terms energy: -115.345620 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -27.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -235.686997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.686997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.686997 (E_RNA) where: Base-Base interactions energy: -144.716 where: short stacking energy: -72.656 Base-Backbone interact. energy: 0.300 local terms energy: -91.271473 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -18.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -152.447180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.447180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.447180 (E_RNA) where: Base-Base interactions energy: -78.775 where: short stacking energy: -52.261 Base-Backbone interact. energy: 0.053 local terms energy: -73.725204 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -0.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -480.957567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.957567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.957567 (E_RNA) where: Base-Base interactions energy: -341.594 where: short stacking energy: -138.179 Base-Backbone interact. energy: -1.220 local terms energy: -138.143355 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -469.072090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.072090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.072090 (E_RNA) where: Base-Base interactions energy: -335.694 where: short stacking energy: -138.433 Base-Backbone interact. energy: -0.111 local terms energy: -133.266801 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -468.845831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.845831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.845831 (E_RNA) where: Base-Base interactions energy: -330.628 where: short stacking energy: -133.703 Base-Backbone interact. energy: -1.081 local terms energy: -137.137193 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -40.176 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: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -450.874266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.874266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.874266 (E_RNA) where: Base-Base interactions energy: -309.923 where: short stacking energy: -136.051 Base-Backbone interact. energy: -0.021 local terms energy: -140.930297 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -18.062 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: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -441.447568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.447568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.447568 (E_RNA) where: Base-Base interactions energy: -311.967 where: short stacking energy: -132.004 Base-Backbone interact. energy: 1.186 local terms energy: -130.666711 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -18.511 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: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -427.083282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.083282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.083282 (E_RNA) where: Base-Base interactions energy: -304.605 where: short stacking energy: -126.727 Base-Backbone interact. energy: -0.684 local terms energy: -121.794624 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -410.486975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.486975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.486975 (E_RNA) where: Base-Base interactions energy: -295.682 where: short stacking energy: -125.240 Base-Backbone interact. energy: -0.263 local terms energy: -114.542171 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -31.614 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: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -360.621061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.621061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.621061 (E_RNA) where: Base-Base interactions energy: -246.480 where: short stacking energy: -104.844 Base-Backbone interact. energy: -0.748 local terms energy: -113.393435 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -28.859 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: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -227.384296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.384296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.384296 (E_RNA) where: Base-Base interactions energy: -139.907 where: short stacking energy: -67.212 Base-Backbone interact. energy: -0.187 local terms energy: -87.290084 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -13.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -136.687401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.687401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.687401 (E_RNA) where: Base-Base interactions energy: -57.812 where: short stacking energy: -39.805 Base-Backbone interact. energy: 0.422 local terms energy: -79.297203 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: 1.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -477.245320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.245320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.245320 (E_RNA) where: Base-Base interactions energy: -328.656 where: short stacking energy: -135.881 Base-Backbone interact. energy: -0.055 local terms energy: -148.534580 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -471.331236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.331236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.331236 (E_RNA) where: Base-Base interactions energy: -327.658 where: short stacking energy: -143.716 Base-Backbone interact. energy: -0.530 local terms energy: -143.143449 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -443.846173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.846173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.846173 (E_RNA) where: Base-Base interactions energy: -315.229 where: short stacking energy: -124.975 Base-Backbone interact. energy: -0.008 local terms energy: -128.609616 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -31.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -456.552782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.552782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.552782 (E_RNA) where: Base-Base interactions energy: -321.063 where: short stacking energy: -130.649 Base-Backbone interact. energy: -0.161 local terms energy: -135.328029 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -440.214209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.214209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.214209 (E_RNA) where: Base-Base interactions energy: -314.401 where: short stacking energy: -128.034 Base-Backbone interact. energy: -0.819 local terms energy: -124.994000 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -17.949 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: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -435.845191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.845191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.845191 (E_RNA) where: Base-Base interactions energy: -309.848 where: short stacking energy: -133.769 Base-Backbone interact. energy: -0.035 local terms energy: -125.961614 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -393.946904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.946904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.946904 (E_RNA) where: Base-Base interactions energy: -285.697 where: short stacking energy: -105.404 Base-Backbone interact. energy: -0.222 local terms energy: -108.027465 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -28.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -343.692793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.692793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.692793 (E_RNA) where: Base-Base interactions energy: -238.049 where: short stacking energy: -111.504 Base-Backbone interact. energy: -0.180 local terms energy: -105.463118 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -27.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -223.225570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.225570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.225570 (E_RNA) where: Base-Base interactions energy: -128.474 where: short stacking energy: -68.297 Base-Backbone interact. energy: -1.026 local terms energy: -93.725642 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -13.031 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: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -132.202224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.202224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.202224 (E_RNA) where: Base-Base interactions energy: -54.885 where: short stacking energy: -52.194 Base-Backbone interact. energy: -0.421 local terms energy: -76.895842 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -477.056884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.056884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.056884 (E_RNA) where: Base-Base interactions energy: -336.681 where: short stacking energy: -134.150 Base-Backbone interact. energy: -1.466 local terms energy: -138.909703 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -464.100367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.100367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.100367 (E_RNA) where: Base-Base interactions energy: -327.720 where: short stacking energy: -133.870 Base-Backbone interact. energy: -0.553 local terms energy: -135.827190 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -462.681670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.681670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.681670 (E_RNA) where: Base-Base interactions energy: -334.374 where: short stacking energy: -142.553 Base-Backbone interact. energy: 0.177 local terms energy: -128.484478 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -13.829 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -446.697991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.697991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.697991 (E_RNA) where: Base-Base interactions energy: -326.779 where: short stacking energy: -132.425 Base-Backbone interact. energy: -0.337 local terms energy: -119.581152 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -28.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -435.880715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.880715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.880715 (E_RNA) where: Base-Base interactions energy: -305.439 where: short stacking energy: -133.695 Base-Backbone interact. energy: -0.339 local terms energy: -130.102681 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -18.136 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: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -424.496501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.496501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.496501 (E_RNA) where: Base-Base interactions energy: -304.018 where: short stacking energy: -124.508 Base-Backbone interact. energy: -0.278 local terms energy: -120.200334 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -31.886 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: 369 Temperature: 1.200000 Total energy: -452.984544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.984544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.984544 (E_RNA) where: Base-Base interactions energy: -323.317 where: short stacking energy: -140.782 Base-Backbone interact. energy: -0.033 local terms energy: -129.634855 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -364.110426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.110426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.110426 (E_RNA) where: Base-Base interactions energy: -243.792 where: short stacking energy: -104.031 Base-Backbone interact. energy: -0.051 local terms energy: -120.268118 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -28.894 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: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -227.857484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.857484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.857484 (E_RNA) where: Base-Base interactions energy: -133.566 where: short stacking energy: -72.095 Base-Backbone interact. energy: -0.041 local terms energy: -94.250034 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -14.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -128.218524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.218524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.218524 (E_RNA) where: Base-Base interactions energy: -60.667 where: short stacking energy: -45.161 Base-Backbone interact. energy: 1.424 local terms energy: -68.976177 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -0.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -460.026637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.026637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.026637 (E_RNA) where: Base-Base interactions energy: -324.105 where: short stacking energy: -136.847 Base-Backbone interact. energy: -0.077 local terms energy: -135.844606 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -21.656 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: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -472.021424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.021424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.021424 (E_RNA) where: Base-Base interactions energy: -331.591 where: short stacking energy: -134.655 Base-Backbone interact. energy: 0.640 local terms energy: -141.070411 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -38.577 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: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -447.743847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.743847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.743847 (E_RNA) where: Base-Base interactions energy: -316.458 where: short stacking energy: -130.585 Base-Backbone interact. energy: -0.101 local terms energy: -131.184559 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -19.484 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: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -444.884523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.884523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.884523 (E_RNA) where: Base-Base interactions energy: -318.184 where: short stacking energy: -128.894 Base-Backbone interact. energy: -0.302 local terms energy: -126.398794 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -31.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -430.420556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.420556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.420556 (E_RNA) where: Base-Base interactions energy: -310.014 where: short stacking energy: -121.949 Base-Backbone interact. energy: -0.086 local terms energy: -120.320054 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -27.155 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: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -423.190228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.190228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.190228 (E_RNA) where: Base-Base interactions energy: -302.760 where: short stacking energy: -125.304 Base-Backbone interact. energy: -1.623 local terms energy: -118.806542 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -31.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -430.979116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.979116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.979116 (E_RNA) where: Base-Base interactions energy: -314.806 where: short stacking energy: -134.649 Base-Backbone interact. energy: 0.196 local terms energy: -116.369539 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -12.364 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: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -356.394666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.394666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.394666 (E_RNA) where: Base-Base interactions energy: -251.655 where: short stacking energy: -117.438 Base-Backbone interact. energy: -0.279 local terms energy: -104.460507 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -232.650356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.650356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.650356 (E_RNA) where: Base-Base interactions energy: -140.289 where: short stacking energy: -74.746 Base-Backbone interact. energy: -0.105 local terms energy: -92.256329 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -13.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -145.870724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.870724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.870724 (E_RNA) where: Base-Base interactions energy: -61.897 where: short stacking energy: -43.139 Base-Backbone interact. energy: -0.338 local terms energy: -83.635533 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: 3.527 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: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -470.525337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.525337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.525337 (E_RNA) where: Base-Base interactions energy: -327.952 where: short stacking energy: -139.849 Base-Backbone interact. energy: -0.801 local terms energy: -141.772163 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -471.697768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.697768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.697768 (E_RNA) where: Base-Base interactions energy: -330.193 where: short stacking energy: -138.928 Base-Backbone interact. energy: -0.003 local terms energy: -141.501164 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -475.859764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.859764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.859764 (E_RNA) where: Base-Base interactions energy: -333.064 where: short stacking energy: -145.134 Base-Backbone interact. energy: -0.293 local terms energy: -142.502746 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -449.340696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.340696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.340696 (E_RNA) where: Base-Base interactions energy: -303.800 where: short stacking energy: -119.756 Base-Backbone interact. energy: -1.373 local terms energy: -144.167915 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -430.063519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.063519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.063519 (E_RNA) where: Base-Base interactions energy: -307.937 where: short stacking energy: -121.283 Base-Backbone interact. energy: -0.319 local terms energy: -121.807064 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -31.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -430.197052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.197052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.197052 (E_RNA) where: Base-Base interactions energy: -301.615 where: short stacking energy: -121.709 Base-Backbone interact. energy: 0.266 local terms energy: -128.847994 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -422.630113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.630113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.630113 (E_RNA) where: Base-Base interactions energy: -302.115 where: short stacking energy: -125.140 Base-Backbone interact. energy: 1.740 local terms energy: -122.254994 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -20.869 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: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -369.930325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.930325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.930325 (E_RNA) where: Base-Base interactions energy: -253.896 where: short stacking energy: -124.011 Base-Backbone interact. energy: -0.016 local terms energy: -116.018302 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -30.043 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: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -227.775797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.775797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.775797 (E_RNA) where: Base-Base interactions energy: -118.489 where: short stacking energy: -63.240 Base-Backbone interact. energy: 0.639 local terms energy: -109.926385 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -16.909 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: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -139.351996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.351996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.351996 (E_RNA) where: Base-Base interactions energy: -46.539 where: short stacking energy: -37.695 Base-Backbone interact. energy: 1.294 local terms energy: -94.106196 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -7.001 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: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -474.197411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.197411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.197411 (E_RNA) where: Base-Base interactions energy: -327.739 where: short stacking energy: -138.350 Base-Backbone interact. energy: -0.085 local terms energy: -146.372950 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -40.537 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: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -480.156385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.156385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.156385 (E_RNA) where: Base-Base interactions energy: -332.807 where: short stacking energy: -137.819 Base-Backbone interact. energy: -0.129 local terms energy: -147.219675 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -450.888403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.888403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.888403 (E_RNA) where: Base-Base interactions energy: -322.466 where: short stacking energy: -133.190 Base-Backbone interact. energy: 0.153 local terms energy: -128.574812 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -17.911 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: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -454.431354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.431354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.431354 (E_RNA) where: Base-Base interactions energy: -328.111 where: short stacking energy: -139.406 Base-Backbone interact. energy: -0.337 local terms energy: -125.983158 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -440.227479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.227479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.227479 (E_RNA) where: Base-Base interactions energy: -305.391 where: short stacking energy: -135.219 Base-Backbone interact. energy: -0.780 local terms energy: -134.057367 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -448.197067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.197067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.197067 (E_RNA) where: Base-Base interactions energy: -310.549 where: short stacking energy: -134.869 Base-Backbone interact. energy: -0.288 local terms energy: -137.360039 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -425.878036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.878036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.878036 (E_RNA) where: Base-Base interactions energy: -303.483 where: short stacking energy: -123.669 Base-Backbone interact. energy: -0.042 local terms energy: -122.353029 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -362.750915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.750915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.750915 (E_RNA) where: Base-Base interactions energy: -251.082 where: short stacking energy: -111.680 Base-Backbone interact. energy: 0.261 local terms energy: -111.930657 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -245.600178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.600178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.600178 (E_RNA) where: Base-Base interactions energy: -148.913 where: short stacking energy: -77.893 Base-Backbone interact. energy: 1.046 local terms energy: -97.733518 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -9.500 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: 372 Temperature: 1.350000 Total energy: -121.497901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.497901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.497901 (E_RNA) where: Base-Base interactions energy: -42.663 where: short stacking energy: -42.663 Base-Backbone interact. energy: -0.513 local terms energy: -78.322665 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: 5.571 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: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -468.877002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.877002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.877002 (E_RNA) where: Base-Base interactions energy: -329.380 where: short stacking energy: -133.259 Base-Backbone interact. energy: 0.122 local terms energy: -139.619119 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -476.288781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.288781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.288781 (E_RNA) where: Base-Base interactions energy: -342.178 where: short stacking energy: -139.795 Base-Backbone interact. energy: -0.230 local terms energy: -133.881126 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -18.011 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: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -460.267476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.267476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.267476 (E_RNA) where: Base-Base interactions energy: -327.319 where: short stacking energy: -135.442 Base-Backbone interact. energy: -0.450 local terms energy: -132.498226 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -43.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -445.082523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.082523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.082523 (E_RNA) where: Base-Base interactions energy: -319.691 where: short stacking energy: -120.548 Base-Backbone interact. energy: -0.117 local terms energy: -125.275080 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -433.671459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.671459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.671459 (E_RNA) where: Base-Base interactions energy: -302.053 where: short stacking energy: -125.850 Base-Backbone interact. energy: -0.084 local terms energy: -131.534165 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -31.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -433.378679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.378679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.378679 (E_RNA) where: Base-Base interactions energy: -310.856 where: short stacking energy: -127.989 Base-Backbone interact. energy: 1.176 local terms energy: -123.699247 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -427.869932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.869932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.869932 (E_RNA) where: Base-Base interactions energy: -293.892 where: short stacking energy: -117.806 Base-Backbone interact. energy: 0.170 local terms energy: -134.147947 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -366.940790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.940790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.940790 (E_RNA) where: Base-Base interactions energy: -248.551 where: short stacking energy: -106.118 Base-Backbone interact. energy: -0.075 local terms energy: -118.314465 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -32.499 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: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -245.248399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.248399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.248399 (E_RNA) where: Base-Base interactions energy: -152.909 where: short stacking energy: -77.075 Base-Backbone interact. energy: -0.145 local terms energy: -92.193491 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -15.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -127.097019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.097019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.097019 (E_RNA) where: Base-Base interactions energy: -50.892 where: short stacking energy: -49.830 Base-Backbone interact. energy: -0.276 local terms energy: -75.928572 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -3.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -472.371835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.371835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.371835 (E_RNA) where: Base-Base interactions energy: -336.331 where: short stacking energy: -144.291 Base-Backbone interact. energy: -0.107 local terms energy: -135.933217 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -476.734322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.734322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.734322 (E_RNA) where: Base-Base interactions energy: -330.800 where: short stacking energy: -130.668 Base-Backbone interact. energy: -0.042 local terms energy: -145.892236 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -453.607484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.607484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.607484 (E_RNA) where: Base-Base interactions energy: -327.648 where: short stacking energy: -134.160 Base-Backbone interact. energy: -0.275 local terms energy: -125.684230 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -449.941933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.941933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.941933 (E_RNA) where: Base-Base interactions energy: -315.217 where: short stacking energy: -130.625 Base-Backbone interact. energy: 0.143 local terms energy: -134.867989 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -437.896931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.896931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.896931 (E_RNA) where: Base-Base interactions energy: -319.239 where: short stacking energy: -128.849 Base-Backbone interact. energy: -0.075 local terms energy: -118.582857 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -33.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -430.060320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.060320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.060320 (E_RNA) where: Base-Base interactions energy: -301.601 where: short stacking energy: -128.514 Base-Backbone interact. energy: -0.513 local terms energy: -127.946682 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -428.471950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.471950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.471950 (E_RNA) where: Base-Base interactions energy: -303.971 where: short stacking energy: -130.701 Base-Backbone interact. energy: -0.991 local terms energy: -123.509899 where: bonds (distance) C4'-P energy: -9.526 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -360.072363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.072363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.072363 (E_RNA) where: Base-Base interactions energy: -253.883 where: short stacking energy: -98.771 Base-Backbone interact. energy: -1.434 local terms energy: -104.754842 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -24.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -237.239729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.239729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.239729 (E_RNA) where: Base-Base interactions energy: -136.323 where: short stacking energy: -79.162 Base-Backbone interact. energy: -0.152 local terms energy: -100.764981 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -14.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -127.806930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.806930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.806930 (E_RNA) where: Base-Base interactions energy: -47.931 where: short stacking energy: -38.204 Base-Backbone interact. energy: -0.240 local terms energy: -79.635395 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -0.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -475.050471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.050471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.050471 (E_RNA) where: Base-Base interactions energy: -337.781 where: short stacking energy: -134.782 Base-Backbone interact. energy: -0.046 local terms energy: -137.222972 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -36.592 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: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -474.969152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.969152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.969152 (E_RNA) where: Base-Base interactions energy: -322.709 where: short stacking energy: -134.035 Base-Backbone interact. energy: -0.245 local terms energy: -152.015174 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -475.073032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.073032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.073032 (E_RNA) where: Base-Base interactions energy: -343.190 where: short stacking energy: -145.629 Base-Backbone interact. energy: 1.229 local terms energy: -133.111404 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -456.708019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.708019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.708019 (E_RNA) where: Base-Base interactions energy: -315.080 where: short stacking energy: -126.614 Base-Backbone interact. energy: -0.014 local terms energy: -141.613706 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -449.054289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.054289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.054289 (E_RNA) where: Base-Base interactions energy: -311.780 where: short stacking energy: -123.017 Base-Backbone interact. energy: -1.184 local terms energy: -136.090444 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -38.480 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: 375 Temperature: 1.150000 Total energy: -435.112886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.112886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.112886 (E_RNA) where: Base-Base interactions energy: -311.573 where: short stacking energy: -123.772 Base-Backbone interact. energy: -0.018 local terms energy: -123.522181 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -17.876 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: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -403.481610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.481610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.481610 (E_RNA) where: Base-Base interactions energy: -289.034 where: short stacking energy: -118.969 Base-Backbone interact. energy: -0.312 local terms energy: -114.135494 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -31.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -347.714600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.714600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.714600 (E_RNA) where: Base-Base interactions energy: -236.245 where: short stacking energy: -93.929 Base-Backbone interact. energy: -1.097 local terms energy: -110.372955 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -24.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -204.177840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.177840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.177840 (E_RNA) where: Base-Base interactions energy: -118.605 where: short stacking energy: -59.761 Base-Backbone interact. energy: -0.023 local terms energy: -85.549855 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -11.493 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: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -144.750127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.750127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.750127 (E_RNA) where: Base-Base interactions energy: -63.876 where: short stacking energy: -62.682 Base-Backbone interact. energy: 0.652 local terms energy: -81.526797 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -5.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -476.268333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.268333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.268333 (E_RNA) where: Base-Base interactions energy: -334.740 where: short stacking energy: -135.479 Base-Backbone interact. energy: -0.545 local terms energy: -140.983295 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -38.579 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: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -460.343255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.343255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.343255 (E_RNA) where: Base-Base interactions energy: -338.753 where: short stacking energy: -132.852 Base-Backbone interact. energy: -0.913 local terms energy: -120.678007 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -22.091 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: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -461.604522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.604522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.604522 (E_RNA) where: Base-Base interactions energy: -332.583 where: short stacking energy: -134.328 Base-Backbone interact. energy: -0.415 local terms energy: -128.605817 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -38.307 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: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -458.275924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.275924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.275924 (E_RNA) where: Base-Base interactions energy: -325.877 where: short stacking energy: -129.290 Base-Backbone interact. energy: -0.134 local terms energy: -132.265339 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -37.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -449.556010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.556010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.556010 (E_RNA) where: Base-Base interactions energy: -312.693 where: short stacking energy: -120.493 Base-Backbone interact. energy: -0.154 local terms energy: -136.708777 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -426.701118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.701118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.701118 (E_RNA) where: Base-Base interactions energy: -315.714 where: short stacking energy: -131.570 Base-Backbone interact. energy: 1.691 local terms energy: -112.678295 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -355.816896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.816896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.816896 (E_RNA) where: Base-Base interactions energy: -242.939 where: short stacking energy: -108.107 Base-Backbone interact. energy: 0.131 local terms energy: -113.008898 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -26.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -403.207097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.207097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.207097 (E_RNA) where: Base-Base interactions energy: -281.173 where: short stacking energy: -112.108 Base-Backbone interact. energy: -0.523 local terms energy: -121.510534 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -246.538392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.538392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.538392 (E_RNA) where: Base-Base interactions energy: -142.561 where: short stacking energy: -63.283 Base-Backbone interact. energy: 0.819 local terms energy: -104.796539 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -17.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -126.771905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.771905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.771905 (E_RNA) where: Base-Base interactions energy: -53.476 where: short stacking energy: -36.883 Base-Backbone interact. energy: -0.041 local terms energy: -73.254871 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -0.892 tors. eta vs tors. theta energy: -1.949 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: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -481.405096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.405096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.405096 (E_RNA) where: Base-Base interactions energy: -339.228 where: short stacking energy: -146.129 Base-Backbone interact. energy: 0.282 local terms energy: -142.459196 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -461.333754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.333754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.333754 (E_RNA) where: Base-Base interactions energy: -322.235 where: short stacking energy: -139.377 Base-Backbone interact. energy: -1.209 local terms energy: -137.889932 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -452.956864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.956864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.956864 (E_RNA) where: Base-Base interactions energy: -317.337 where: short stacking energy: -126.021 Base-Backbone interact. energy: -1.373 local terms energy: -134.247087 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -445.311066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.311066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.311066 (E_RNA) where: Base-Base interactions energy: -311.043 where: short stacking energy: -129.210 Base-Backbone interact. energy: -1.151 local terms energy: -133.116716 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -435.686001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.686001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.686001 (E_RNA) where: Base-Base interactions energy: -308.697 where: short stacking energy: -130.496 Base-Backbone interact. energy: 0.380 local terms energy: -127.369414 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -432.408542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.408542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.408542 (E_RNA) where: Base-Base interactions energy: -309.570 where: short stacking energy: -126.817 Base-Backbone interact. energy: -0.613 local terms energy: -122.225407 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -33.601 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: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -357.070224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.070224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.070224 (E_RNA) where: Base-Base interactions energy: -244.799 where: short stacking energy: -99.517 Base-Backbone interact. energy: -0.098 local terms energy: -112.173881 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -20.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -402.880704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.880704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.880704 (E_RNA) where: Base-Base interactions energy: -283.919 where: short stacking energy: -118.802 Base-Backbone interact. energy: 0.759 local terms energy: -119.720051 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -18.767 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: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -247.728160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.728160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.728160 (E_RNA) where: Base-Base interactions energy: -155.165 where: short stacking energy: -78.130 Base-Backbone interact. energy: 0.862 local terms energy: -93.425790 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -11.857 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: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -129.546480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.546480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.546480 (E_RNA) where: Base-Base interactions energy: -46.955 where: short stacking energy: -44.332 Base-Backbone interact. energy: -0.397 local terms energy: -82.194703 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -14.896 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: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -467.301858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.301858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.301858 (E_RNA) where: Base-Base interactions energy: -329.391 where: short stacking energy: -142.926 Base-Backbone interact. energy: -0.507 local terms energy: -137.403019 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -19.445 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: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -465.893663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.893663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.893663 (E_RNA) where: Base-Base interactions energy: -326.309 where: short stacking energy: -137.184 Base-Backbone interact. energy: -0.269 local terms energy: -139.315771 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -454.407069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.407069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.407069 (E_RNA) where: Base-Base interactions energy: -319.629 where: short stacking energy: -130.305 Base-Backbone interact. energy: -0.624 local terms energy: -134.154050 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -445.609025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.609025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.609025 (E_RNA) where: Base-Base interactions energy: -312.871 where: short stacking energy: -128.903 Base-Backbone interact. energy: -0.439 local terms energy: -132.298978 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -19.362 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: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -445.624402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.624402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.624402 (E_RNA) where: Base-Base interactions energy: -317.421 where: short stacking energy: -130.703 Base-Backbone interact. energy: -0.095 local terms energy: -128.108148 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -440.468623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.468623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.468623 (E_RNA) where: Base-Base interactions energy: -312.318 where: short stacking energy: -131.874 Base-Backbone interact. energy: -0.017 local terms energy: -128.133445 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -19.026 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: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -408.634959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.634959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.634959 (E_RNA) where: Base-Base interactions energy: -286.349 where: short stacking energy: -117.487 Base-Backbone interact. energy: 0.520 local terms energy: -122.805514 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -31.178 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: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -353.782562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.782562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.782562 (E_RNA) where: Base-Base interactions energy: -236.160 where: short stacking energy: -105.868 Base-Backbone interact. energy: -0.051 local terms energy: -117.571846 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -29.528 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: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -284.159928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.159928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.159928 (E_RNA) where: Base-Base interactions energy: -194.108 where: short stacking energy: -82.181 Base-Backbone interact. energy: -0.158 local terms energy: -89.893855 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -21.409 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: 378 Temperature: 1.350000 Total energy: -145.728162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.728162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.728162 (E_RNA) where: Base-Base interactions energy: -67.494 where: short stacking energy: -46.137 Base-Backbone interact. energy: -0.129 local terms energy: -78.104616 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -2.212 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: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -473.136249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.136249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.136249 (E_RNA) where: Base-Base interactions energy: -334.221 where: short stacking energy: -128.278 Base-Backbone interact. energy: -0.211 local terms energy: -138.703889 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -467.558664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.558664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.558664 (E_RNA) where: Base-Base interactions energy: -317.749 where: short stacking energy: -136.211 Base-Backbone interact. energy: -0.002 local terms energy: -149.807666 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -472.638805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.638805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.638805 (E_RNA) where: Base-Base interactions energy: -336.340 where: short stacking energy: -144.471 Base-Backbone interact. energy: -0.007 local terms energy: -136.292217 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -454.888805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.888805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.888805 (E_RNA) where: Base-Base interactions energy: -320.344 where: short stacking energy: -125.927 Base-Backbone interact. energy: -0.062 local terms energy: -134.481956 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -446.370901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.370901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.370901 (E_RNA) where: Base-Base interactions energy: -318.123 where: short stacking energy: -129.663 Base-Backbone interact. energy: -0.148 local terms energy: -128.100134 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -35.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -430.404308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.404308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.404308 (E_RNA) where: Base-Base interactions energy: -304.622 where: short stacking energy: -126.749 Base-Backbone interact. energy: 0.019 local terms energy: -125.800532 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -406.473096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.473096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.473096 (E_RNA) where: Base-Base interactions energy: -292.702 where: short stacking energy: -124.862 Base-Backbone interact. energy: -0.053 local terms energy: -113.718150 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -35.855 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: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -354.776841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.776841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.776841 (E_RNA) where: Base-Base interactions energy: -245.690 where: short stacking energy: -82.875 Base-Backbone interact. energy: -0.298 local terms energy: -108.788670 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -23.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -321.639822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.639822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.639822 (E_RNA) where: Base-Base interactions energy: -213.193 where: short stacking energy: -95.062 Base-Backbone interact. energy: -0.360 local terms energy: -108.087457 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -22.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -150.431250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.431250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.431250 (E_RNA) where: Base-Base interactions energy: -63.458 where: short stacking energy: -47.931 Base-Backbone interact. energy: -1.078 local terms energy: -85.895192 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -4.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -465.616498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.616498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.616498 (E_RNA) where: Base-Base interactions energy: -330.315 where: short stacking energy: -126.486 Base-Backbone interact. energy: -0.004 local terms energy: -135.297628 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -466.689539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.689539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.689539 (E_RNA) where: Base-Base interactions energy: -321.036 where: short stacking energy: -127.494 Base-Backbone interact. energy: -0.255 local terms energy: -145.398125 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -21.142 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: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -477.293128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.293128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.293128 (E_RNA) where: Base-Base interactions energy: -337.621 where: short stacking energy: -143.755 Base-Backbone interact. energy: -0.013 local terms energy: -139.658375 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -457.389925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.389925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.389925 (E_RNA) where: Base-Base interactions energy: -334.577 where: short stacking energy: -134.366 Base-Backbone interact. energy: -0.008 local terms energy: -122.804796 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -451.947682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.947682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.947682 (E_RNA) where: Base-Base interactions energy: -321.651 where: short stacking energy: -132.607 Base-Backbone interact. energy: -0.199 local terms energy: -130.098512 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -416.279788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.279788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.279788 (E_RNA) where: Base-Base interactions energy: -294.233 where: short stacking energy: -114.342 Base-Backbone interact. energy: -0.416 local terms energy: -121.630538 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -28.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -413.305799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.305799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.305799 (E_RNA) where: Base-Base interactions energy: -302.964 where: short stacking energy: -123.955 Base-Backbone interact. energy: -0.137 local terms energy: -110.204403 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -30.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -348.953791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.953791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.953791 (E_RNA) where: Base-Base interactions energy: -237.828 where: short stacking energy: -106.772 Base-Backbone interact. energy: -0.859 local terms energy: -110.267432 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -26.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -316.413365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.413365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.413365 (E_RNA) where: Base-Base interactions energy: -223.108 where: short stacking energy: -90.710 Base-Backbone interact. energy: -0.039 local terms energy: -93.266439 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -21.027 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: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -130.026014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.026014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.026014 (E_RNA) where: Base-Base interactions energy: -45.799 where: short stacking energy: -40.833 Base-Backbone interact. energy: -0.237 local terms energy: -83.990560 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -5.632 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: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -479.458486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.458486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.458486 (E_RNA) where: Base-Base interactions energy: -347.575 where: short stacking energy: -141.770 Base-Backbone interact. energy: 1.013 local terms energy: -132.896710 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -467.424450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.424450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.424450 (E_RNA) where: Base-Base interactions energy: -333.073 where: short stacking energy: -134.880 Base-Backbone interact. energy: -0.021 local terms energy: -134.329801 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -476.635723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.635723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.635723 (E_RNA) where: Base-Base interactions energy: -327.136 where: short stacking energy: -139.878 Base-Backbone interact. energy: -0.338 local terms energy: -149.161367 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -20.382 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: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -452.732245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.732245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.732245 (E_RNA) where: Base-Base interactions energy: -322.203 where: short stacking energy: -129.690 Base-Backbone interact. energy: -0.168 local terms energy: -130.361221 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -36.938 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: 381 Temperature: 1.100000 Total energy: -435.555480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.555480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.555480 (E_RNA) where: Base-Base interactions energy: -314.887 where: short stacking energy: -127.322 Base-Backbone interact. energy: -0.183 local terms energy: -120.486283 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -15.329 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: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -434.992782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.992782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.992782 (E_RNA) where: Base-Base interactions energy: -300.022 where: short stacking energy: -130.828 Base-Backbone interact. energy: -0.863 local terms energy: -134.107321 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -405.310701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.310701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.310701 (E_RNA) where: Base-Base interactions energy: -297.004 where: short stacking energy: -120.042 Base-Backbone interact. energy: -0.024 local terms energy: -108.283251 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -25.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -336.145482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.145482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.145482 (E_RNA) where: Base-Base interactions energy: -223.083 where: short stacking energy: -103.099 Base-Backbone interact. energy: -0.310 local terms energy: -112.752317 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -23.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -297.850625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.850625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.850625 (E_RNA) where: Base-Base interactions energy: -205.351 where: short stacking energy: -96.073 Base-Backbone interact. energy: 1.757 local terms energy: -94.256846 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -18.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -133.076974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.076974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.076974 (E_RNA) where: Base-Base interactions energy: -48.832 where: short stacking energy: -48.832 Base-Backbone interact. energy: -0.196 local terms energy: -84.048960 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -5.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -473.775954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.775954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.775954 (E_RNA) where: Base-Base interactions energy: -340.671 where: short stacking energy: -130.835 Base-Backbone interact. energy: -0.394 local terms energy: -132.711808 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -21.078 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: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -480.525369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.525369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.525369 (E_RNA) where: Base-Base interactions energy: -338.153 where: short stacking energy: -136.136 Base-Backbone interact. energy: -0.033 local terms energy: -142.339352 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -18.155 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: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -472.947790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.947790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.947790 (E_RNA) where: Base-Base interactions energy: -324.047 where: short stacking energy: -141.592 Base-Backbone interact. energy: -0.023 local terms energy: -148.877574 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -41.337 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: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -453.560115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.560115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.560115 (E_RNA) where: Base-Base interactions energy: -326.005 where: short stacking energy: -136.787 Base-Backbone interact. energy: -0.081 local terms energy: -127.474140 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -33.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -447.240958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.240958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.240958 (E_RNA) where: Base-Base interactions energy: -317.633 where: short stacking energy: -138.242 Base-Backbone interact. energy: -0.884 local terms energy: -128.723802 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -409.402418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.402418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.402418 (E_RNA) where: Base-Base interactions energy: -291.998 where: short stacking energy: -120.227 Base-Backbone interact. energy: -0.020 local terms energy: -117.384220 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -34.450 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: 382 Temperature: 1.200000 Total energy: -366.435362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.435362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.435362 (E_RNA) where: Base-Base interactions energy: -245.578 where: short stacking energy: -103.182 Base-Backbone interact. energy: 0.192 local terms energy: -121.048707 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -26.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -375.714468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.714468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.714468 (E_RNA) where: Base-Base interactions energy: -262.896 where: short stacking energy: -116.320 Base-Backbone interact. energy: -0.311 local terms energy: -112.507870 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -30.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -292.689350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.689350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.689350 (E_RNA) where: Base-Base interactions energy: -189.489 where: short stacking energy: -91.067 Base-Backbone interact. energy: -0.228 local terms energy: -102.971568 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -24.729 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: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -169.251453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.251453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.251453 (E_RNA) where: Base-Base interactions energy: -87.729 where: short stacking energy: -54.664 Base-Backbone interact. energy: -0.192 local terms energy: -81.330276 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -5.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -476.556299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.556299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.556299 (E_RNA) where: Base-Base interactions energy: -342.302 where: short stacking energy: -139.413 Base-Backbone interact. energy: -0.756 local terms energy: -133.499114 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -31.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -480.270440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.270440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.270440 (E_RNA) where: Base-Base interactions energy: -333.214 where: short stacking energy: -135.808 Base-Backbone interact. energy: -0.005 local terms energy: -147.051576 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -36.113 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: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -462.379752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.379752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.379752 (E_RNA) where: Base-Base interactions energy: -327.978 where: short stacking energy: -134.947 Base-Backbone interact. energy: -0.094 local terms energy: -134.308545 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -449.506352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.506352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.506352 (E_RNA) where: Base-Base interactions energy: -325.607 where: short stacking energy: -133.682 Base-Backbone interact. energy: -0.097 local terms energy: -123.802980 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -33.777 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: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -450.869293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.869293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.869293 (E_RNA) where: Base-Base interactions energy: -317.136 where: short stacking energy: -137.404 Base-Backbone interact. energy: 0.034 local terms energy: -133.767169 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -422.437328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.437328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.437328 (E_RNA) where: Base-Base interactions energy: -292.825 where: short stacking energy: -127.536 Base-Backbone interact. energy: 0.875 local terms energy: -130.487579 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -356.867246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.867246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.867246 (E_RNA) where: Base-Base interactions energy: -241.589 where: short stacking energy: -97.321 Base-Backbone interact. energy: -0.496 local terms energy: -114.781675 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -14.317 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: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -314.399109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.399109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.399109 (E_RNA) where: Base-Base interactions energy: -209.038 where: short stacking energy: -91.196 Base-Backbone interact. energy: -0.569 local terms energy: -104.792187 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -18.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -370.465555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.465555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.465555 (E_RNA) where: Base-Base interactions energy: -251.293 where: short stacking energy: -111.731 Base-Backbone interact. energy: -1.266 local terms energy: -117.906504 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -136.032427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.032427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.032427 (E_RNA) where: Base-Base interactions energy: -48.704 where: short stacking energy: -43.463 Base-Backbone interact. energy: -0.622 local terms energy: -86.705931 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -5.034 tors. eta vs tors. theta energy: -8.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -481.262058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.262058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.262058 (E_RNA) where: Base-Base interactions energy: -343.665 where: short stacking energy: -143.997 Base-Backbone interact. energy: -1.927 local terms energy: -135.669941 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -471.158915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.158915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.158915 (E_RNA) where: Base-Base interactions energy: -327.626 where: short stacking energy: -132.123 Base-Backbone interact. energy: 0.411 local terms energy: -143.943861 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -40.426 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: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -462.525784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.525784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.525784 (E_RNA) where: Base-Base interactions energy: -329.339 where: short stacking energy: -127.409 Base-Backbone interact. energy: -0.482 local terms energy: -132.705527 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -452.191224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.191224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.191224 (E_RNA) where: Base-Base interactions energy: -328.353 where: short stacking energy: -132.749 Base-Backbone interact. energy: -0.191 local terms energy: -123.647573 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -33.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -440.238336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.238336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.238336 (E_RNA) where: Base-Base interactions energy: -313.422 where: short stacking energy: -136.385 Base-Backbone interact. energy: 0.373 local terms energy: -127.188543 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -429.253162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.253162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.253162 (E_RNA) where: Base-Base interactions energy: -314.268 where: short stacking energy: -122.448 Base-Backbone interact. energy: 1.159 local terms energy: -116.144282 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -26.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -352.770715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.770715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.770715 (E_RNA) where: Base-Base interactions energy: -242.077 where: short stacking energy: -105.410 Base-Backbone interact. energy: -0.326 local terms energy: -110.367538 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -25.925 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: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -328.220827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.220827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.220827 (E_RNA) where: Base-Base interactions energy: -215.857 where: short stacking energy: -106.590 Base-Backbone interact. energy: -0.007 local terms energy: -112.356689 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -28.382 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: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -355.804995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.804995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.804995 (E_RNA) where: Base-Base interactions energy: -252.323 where: short stacking energy: -107.300 Base-Backbone interact. energy: -0.322 local terms energy: -103.160007 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -14.223 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -28.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -136.851194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.851194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.851194 (E_RNA) where: Base-Base interactions energy: -56.835 where: short stacking energy: -51.713 Base-Backbone interact. energy: 0.853 local terms energy: -80.869631 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -2.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -469.278375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.278375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.278375 (E_RNA) where: Base-Base interactions energy: -319.679 where: short stacking energy: -148.729 Base-Backbone interact. energy: -0.722 local terms energy: -148.878088 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -41.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -463.612678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.612678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.612678 (E_RNA) where: Base-Base interactions energy: -323.605 where: short stacking energy: -146.503 Base-Backbone interact. energy: -0.376 local terms energy: -139.631676 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -38.786 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: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -472.703571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.703571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.703571 (E_RNA) where: Base-Base interactions energy: -326.247 where: short stacking energy: -131.988 Base-Backbone interact. energy: -0.180 local terms energy: -146.276460 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -443.251771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.251771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.251771 (E_RNA) where: Base-Base interactions energy: -320.089 where: short stacking energy: -129.854 Base-Backbone interact. energy: -0.468 local terms energy: -122.695146 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -15.564 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: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -434.050347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.050347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.050347 (E_RNA) where: Base-Base interactions energy: -293.068 where: short stacking energy: -116.180 Base-Backbone interact. energy: -0.180 local terms energy: -140.802085 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -431.701244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.701244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.701244 (E_RNA) where: Base-Base interactions energy: -307.059 where: short stacking energy: -125.982 Base-Backbone interact. energy: -0.283 local terms energy: -124.359304 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -35.828 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: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -362.379779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.379779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.379779 (E_RNA) where: Base-Base interactions energy: -247.491 where: short stacking energy: -111.275 Base-Backbone interact. energy: -0.110 local terms energy: -114.779217 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -11.495 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: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -392.406866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.406866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.406866 (E_RNA) where: Base-Base interactions energy: -276.661 where: short stacking energy: -115.992 Base-Backbone interact. energy: -0.038 local terms energy: -115.707801 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -16.987 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: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -296.237193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.237193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.237193 (E_RNA) where: Base-Base interactions energy: -184.537 where: short stacking energy: -77.827 Base-Backbone interact. energy: -0.087 local terms energy: -111.612886 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -26.640 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: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -124.597336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.597336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.597336 (E_RNA) where: Base-Base interactions energy: -54.105 where: short stacking energy: -45.143 Base-Backbone interact. energy: -0.528 local terms energy: -69.964289 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: 2.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -474.434771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.434771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.434771 (E_RNA) where: Base-Base interactions energy: -331.696 where: short stacking energy: -138.183 Base-Backbone interact. energy: -0.077 local terms energy: -142.662425 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -465.705693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.705693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.705693 (E_RNA) where: Base-Base interactions energy: -329.697 where: short stacking energy: -134.533 Base-Backbone interact. energy: -0.703 local terms energy: -135.305670 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -35.987 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: 386 Temperature: 1.000000 Total energy: -460.010922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.010922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.010922 (E_RNA) where: Base-Base interactions energy: -326.745 where: short stacking energy: -126.728 Base-Backbone interact. energy: -0.039 local terms energy: -133.227368 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -447.799725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.799725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.799725 (E_RNA) where: Base-Base interactions energy: -323.136 where: short stacking energy: -124.409 Base-Backbone interact. energy: -0.126 local terms energy: -124.537145 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -18.385 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: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -441.234966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.234966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.234966 (E_RNA) where: Base-Base interactions energy: -310.611 where: short stacking energy: -125.874 Base-Backbone interact. energy: -0.025 local terms energy: -130.598991 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -35.186 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: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -426.816014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.816014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.816014 (E_RNA) where: Base-Base interactions energy: -304.292 where: short stacking energy: -124.787 Base-Backbone interact. energy: -0.122 local terms energy: -122.401104 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -19.094 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: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -384.322747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.322747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.322747 (E_RNA) where: Base-Base interactions energy: -254.514 where: short stacking energy: -100.908 Base-Backbone interact. energy: -0.453 local terms energy: -129.355532 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -29.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -356.233726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.233726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.233726 (E_RNA) where: Base-Base interactions energy: -241.167 where: short stacking energy: -106.800 Base-Backbone interact. energy: -0.146 local terms energy: -114.920561 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -29.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -269.024337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.024337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.024337 (E_RNA) where: Base-Base interactions energy: -166.572 where: short stacking energy: -74.216 Base-Backbone interact. energy: -0.684 local terms energy: -101.769135 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -18.823 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: 386 Temperature: 1.350000 Total energy: -176.792631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.792631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.792631 (E_RNA) where: Base-Base interactions energy: -98.101 where: short stacking energy: -50.043 Base-Backbone interact. energy: -0.993 local terms energy: -77.698272 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -11.476 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: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -471.153361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.153361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.153361 (E_RNA) where: Base-Base interactions energy: -324.425 where: short stacking energy: -134.875 Base-Backbone interact. energy: -0.983 local terms energy: -145.745480 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -36.795 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: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -475.040094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.040094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.040094 (E_RNA) where: Base-Base interactions energy: -328.757 where: short stacking energy: -135.503 Base-Backbone interact. energy: -0.262 local terms energy: -146.021012 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -21.773 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: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -466.590704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.590704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.590704 (E_RNA) where: Base-Base interactions energy: -331.974 where: short stacking energy: -137.228 Base-Backbone interact. energy: 0.160 local terms energy: -134.776282 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -447.558783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.558783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.558783 (E_RNA) where: Base-Base interactions energy: -313.897 where: short stacking energy: -135.505 Base-Backbone interact. energy: -0.478 local terms energy: -133.183635 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -449.374885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.374885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.374885 (E_RNA) where: Base-Base interactions energy: -324.138 where: short stacking energy: -134.488 Base-Backbone interact. energy: -0.447 local terms energy: -124.789567 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -32.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -426.966400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.966400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.966400 (E_RNA) where: Base-Base interactions energy: -297.184 where: short stacking energy: -124.338 Base-Backbone interact. energy: -0.385 local terms energy: -129.397331 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -34.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -365.801871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.801871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.801871 (E_RNA) where: Base-Base interactions energy: -246.719 where: short stacking energy: -111.909 Base-Backbone interact. energy: -0.201 local terms energy: -118.882439 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -30.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -357.138270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.138270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.138270 (E_RNA) where: Base-Base interactions energy: -232.925 where: short stacking energy: -98.851 Base-Backbone interact. energy: -0.150 local terms energy: -124.063404 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -18.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -283.512272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.512272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.512272 (E_RNA) where: Base-Base interactions energy: -182.336 where: short stacking energy: -85.366 Base-Backbone interact. energy: -0.201 local terms energy: -100.974767 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -23.384 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: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -173.541632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.541632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.541632 (E_RNA) where: Base-Base interactions energy: -96.233 where: short stacking energy: -46.281 Base-Backbone interact. energy: 0.777 local terms energy: -78.085035 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: 3.630 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: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -481.571438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.571438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.571438 (E_RNA) where: Base-Base interactions energy: -337.981 where: short stacking energy: -141.576 Base-Backbone interact. energy: -0.142 local terms energy: -143.447843 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -473.894662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.894662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.894662 (E_RNA) where: Base-Base interactions energy: -322.289 where: short stacking energy: -138.833 Base-Backbone interact. energy: -0.050 local terms energy: -151.555843 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -470.124051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.124051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.124051 (E_RNA) where: Base-Base interactions energy: -329.734 where: short stacking energy: -130.874 Base-Backbone interact. energy: -0.021 local terms energy: -140.369188 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -451.513676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.513676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.513676 (E_RNA) where: Base-Base interactions energy: -317.866 where: short stacking energy: -128.999 Base-Backbone interact. energy: 0.458 local terms energy: -134.105507 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -20.567 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: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -443.717384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.717384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.717384 (E_RNA) where: Base-Base interactions energy: -319.152 where: short stacking energy: -134.762 Base-Backbone interact. energy: -0.653 local terms energy: -123.912233 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -431.381243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.381243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.381243 (E_RNA) where: Base-Base interactions energy: -304.114 where: short stacking energy: -130.276 Base-Backbone interact. energy: 0.469 local terms energy: -127.736022 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -357.629938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.629938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.629938 (E_RNA) where: Base-Base interactions energy: -245.462 where: short stacking energy: -111.640 Base-Backbone interact. energy: -0.841 local terms energy: -111.327034 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -16.456 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: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -348.302460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.302460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.302460 (E_RNA) where: Base-Base interactions energy: -240.036 where: short stacking energy: -101.849 Base-Backbone interact. energy: 1.630 local terms energy: -109.896723 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -17.528 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: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -271.148338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.148338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.148338 (E_RNA) where: Base-Base interactions energy: -176.668 where: short stacking energy: -72.187 Base-Backbone interact. energy: -0.974 local terms energy: -93.506082 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -14.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -199.404221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.404221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.404221 (E_RNA) where: Base-Base interactions energy: -108.960 where: short stacking energy: -69.870 Base-Backbone interact. energy: -0.012 local terms energy: -90.431900 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -14.129 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: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -481.271511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.271511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.271511 (E_RNA) where: Base-Base interactions energy: -336.271 where: short stacking energy: -144.784 Base-Backbone interact. energy: -0.043 local terms energy: -144.957838 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -42.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -470.408853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.408853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.408853 (E_RNA) where: Base-Base interactions energy: -330.956 where: short stacking energy: -139.044 Base-Backbone interact. energy: 0.531 local terms energy: -139.983863 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -460.292539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.292539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.292539 (E_RNA) where: Base-Base interactions energy: -327.958 where: short stacking energy: -133.968 Base-Backbone interact. energy: -0.010 local terms energy: -132.324702 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -448.972303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.972303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.972303 (E_RNA) where: Base-Base interactions energy: -313.908 where: short stacking energy: -129.200 Base-Backbone interact. energy: -0.069 local terms energy: -134.995785 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -438.692844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.692844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.692844 (E_RNA) where: Base-Base interactions energy: -313.753 where: short stacking energy: -134.471 Base-Backbone interact. energy: -1.038 local terms energy: -123.902442 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -433.910398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.910398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.910398 (E_RNA) where: Base-Base interactions energy: -309.403 where: short stacking energy: -132.115 Base-Backbone interact. energy: -0.071 local terms energy: -124.436619 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -368.363203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.363203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.363203 (E_RNA) where: Base-Base interactions energy: -253.881 where: short stacking energy: -94.337 Base-Backbone interact. energy: 0.537 local terms energy: -115.018708 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -360.340241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.340241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.340241 (E_RNA) where: Base-Base interactions energy: -242.327 where: short stacking energy: -115.540 Base-Backbone interact. energy: -0.324 local terms energy: -117.689034 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -31.348 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: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -273.777693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.777693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.777693 (E_RNA) where: Base-Base interactions energy: -166.881 where: short stacking energy: -77.392 Base-Backbone interact. energy: -0.805 local terms energy: -106.091240 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -19.039 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: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -231.764637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.764637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.764637 (E_RNA) where: Base-Base interactions energy: -138.302 where: short stacking energy: -78.842 Base-Backbone interact. energy: -0.289 local terms energy: -93.174328 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -13.804 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: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -486.759801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.759801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.759801 (E_RNA) where: Base-Base interactions energy: -336.602 where: short stacking energy: -138.551 Base-Backbone interact. energy: -0.004 local terms energy: -150.154095 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -463.633453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.633453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.633453 (E_RNA) where: Base-Base interactions energy: -329.162 where: short stacking energy: -134.580 Base-Backbone interact. energy: -0.280 local terms energy: -134.192082 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -37.476 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: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -466.085668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.085668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.085668 (E_RNA) where: Base-Base interactions energy: -332.879 where: short stacking energy: -131.513 Base-Backbone interact. energy: -0.102 local terms energy: -133.104336 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -31.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -447.622004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.622004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.622004 (E_RNA) where: Base-Base interactions energy: -314.732 where: short stacking energy: -126.584 Base-Backbone interact. energy: -0.091 local terms energy: -132.799255 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -436.364579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.364579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.364579 (E_RNA) where: Base-Base interactions energy: -307.606 where: short stacking energy: -129.916 Base-Backbone interact. energy: -0.835 local terms energy: -127.923234 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -422.111933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.111933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.111933 (E_RNA) where: Base-Base interactions energy: -299.150 where: short stacking energy: -122.243 Base-Backbone interact. energy: -0.146 local terms energy: -122.815344 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -30.738 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: 390 Temperature: 1.200000 Total energy: -351.067827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.067827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.067827 (E_RNA) where: Base-Base interactions energy: -240.859 where: short stacking energy: -108.935 Base-Backbone interact. energy: -0.835 local terms energy: -109.373449 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -16.946 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: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -360.903831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.903831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.903831 (E_RNA) where: Base-Base interactions energy: -247.753 where: short stacking energy: -103.416 Base-Backbone interact. energy: -0.108 local terms energy: -113.043177 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -25.290 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: 390 Temperature: 1.300000 Total energy: -260.677761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.677761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.677761 (E_RNA) where: Base-Base interactions energy: -161.784 where: short stacking energy: -77.692 Base-Backbone interact. energy: -0.181 local terms energy: -98.712866 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: -17.236 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: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -247.137065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.137065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.137065 (E_RNA) where: Base-Base interactions energy: -158.885 where: short stacking energy: -72.955 Base-Backbone interact. energy: -0.711 local terms energy: -87.540429 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -14.409 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: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -493.744637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.744637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.744637 (E_RNA) where: Base-Base interactions energy: -353.988 where: short stacking energy: -140.501 Base-Backbone interact. energy: -0.008 local terms energy: -139.748609 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -463.148413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.148413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.148413 (E_RNA) where: Base-Base interactions energy: -332.322 where: short stacking energy: -139.371 Base-Backbone interact. energy: -1.035 local terms energy: -129.791865 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -460.022026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.022026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.022026 (E_RNA) where: Base-Base interactions energy: -322.269 where: short stacking energy: -137.463 Base-Backbone interact. energy: -0.679 local terms energy: -137.074475 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -440.507814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.507814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.507814 (E_RNA) where: Base-Base interactions energy: -306.035 where: short stacking energy: -131.322 Base-Backbone interact. energy: -0.116 local terms energy: -134.356846 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -21.388 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: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -456.461221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.461221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.461221 (E_RNA) where: Base-Base interactions energy: -328.879 where: short stacking energy: -139.908 Base-Backbone interact. energy: -0.583 local terms energy: -126.999449 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -36.446 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: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -434.525813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.525813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.525813 (E_RNA) where: Base-Base interactions energy: -314.774 where: short stacking energy: -127.877 Base-Backbone interact. energy: -0.023 local terms energy: -119.728865 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -33.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -358.180226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.180226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.180226 (E_RNA) where: Base-Base interactions energy: -237.843 where: short stacking energy: -110.898 Base-Backbone interact. energy: -0.381 local terms energy: -119.956480 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -30.614 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: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -364.219136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.219136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.219136 (E_RNA) where: Base-Base interactions energy: -238.092 where: short stacking energy: -104.612 Base-Backbone interact. energy: -0.760 local terms energy: -125.366998 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -19.387 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: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -249.116729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.116729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.116729 (E_RNA) where: Base-Base interactions energy: -152.124 where: short stacking energy: -79.897 Base-Backbone interact. energy: -1.802 local terms energy: -95.191171 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -15.532 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: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -251.441125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.441125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.441125 (E_RNA) where: Base-Base interactions energy: -148.878 where: short stacking energy: -80.836 Base-Backbone interact. energy: -0.439 local terms energy: -102.124509 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -19.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -478.422272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.422272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.422272 (E_RNA) where: Base-Base interactions energy: -335.387 where: short stacking energy: -142.986 Base-Backbone interact. energy: -0.039 local terms energy: -142.997110 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -459.853371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.853371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.853371 (E_RNA) where: Base-Base interactions energy: -321.696 where: short stacking energy: -137.418 Base-Backbone interact. energy: -0.791 local terms energy: -137.366522 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -33.389 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: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -456.600331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.600331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.600331 (E_RNA) where: Base-Base interactions energy: -326.265 where: short stacking energy: -129.608 Base-Backbone interact. energy: -0.034 local terms energy: -130.300598 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -447.289976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.289976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.289976 (E_RNA) where: Base-Base interactions energy: -322.600 where: short stacking energy: -131.439 Base-Backbone interact. energy: -0.171 local terms energy: -124.518646 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -441.230127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.230127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.230127 (E_RNA) where: Base-Base interactions energy: -310.441 where: short stacking energy: -112.219 Base-Backbone interact. energy: 0.547 local terms energy: -131.335704 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -38.962 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: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -404.818074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.818074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.818074 (E_RNA) where: Base-Base interactions energy: -272.208 where: short stacking energy: -120.998 Base-Backbone interact. energy: -0.888 local terms energy: -131.722404 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -35.908 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: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -359.045791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.045791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.045791 (E_RNA) where: Base-Base interactions energy: -243.570 where: short stacking energy: -100.342 Base-Backbone interact. energy: -0.056 local terms energy: -115.420527 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -24.497 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: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -349.698865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.698865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.698865 (E_RNA) where: Base-Base interactions energy: -232.743 where: short stacking energy: -94.543 Base-Backbone interact. energy: -2.415 local terms energy: -114.540379 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -22.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -256.898534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.898534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.898534 (E_RNA) where: Base-Base interactions energy: -164.121 where: short stacking energy: -84.429 Base-Backbone interact. energy: -0.076 local terms energy: -92.701753 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -17.461 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: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -201.119834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.119834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.119834 (E_RNA) where: Base-Base interactions energy: -123.313 where: short stacking energy: -73.247 Base-Backbone interact. energy: -0.322 local terms energy: -77.484719 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -11.677 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -13.031 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: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -478.310714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.310714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.310714 (E_RNA) where: Base-Base interactions energy: -337.744 where: short stacking energy: -140.679 Base-Backbone interact. energy: -0.012 local terms energy: -140.554887 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -466.876807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.876807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.876807 (E_RNA) where: Base-Base interactions energy: -321.373 where: short stacking energy: -136.847 Base-Backbone interact. energy: 0.887 local terms energy: -146.390376 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -36.952 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: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -465.863829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.863829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.863829 (E_RNA) where: Base-Base interactions energy: -323.192 where: short stacking energy: -140.379 Base-Backbone interact. energy: -0.360 local terms energy: -142.311417 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -18.849 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: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -459.196546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.196546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.196546 (E_RNA) where: Base-Base interactions energy: -314.266 where: short stacking energy: -134.535 Base-Backbone interact. energy: -0.057 local terms energy: -144.873540 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -437.381075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.381075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.381075 (E_RNA) where: Base-Base interactions energy: -304.770 where: short stacking energy: -128.135 Base-Backbone interact. energy: -0.937 local terms energy: -131.674169 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -34.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -418.345231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.345231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.345231 (E_RNA) where: Base-Base interactions energy: -286.015 where: short stacking energy: -128.136 Base-Backbone interact. energy: -0.158 local terms energy: -132.171832 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -39.368 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: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -359.796779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.796779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.796779 (E_RNA) where: Base-Base interactions energy: -246.432 where: short stacking energy: -109.576 Base-Backbone interact. energy: -0.252 local terms energy: -113.112052 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -25.844 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: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -352.852482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.852482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.852482 (E_RNA) where: Base-Base interactions energy: -240.336 where: short stacking energy: -103.575 Base-Backbone interact. energy: -0.420 local terms energy: -112.096803 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -25.561 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: 393 Temperature: 1.300000 Total energy: -265.477103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.477103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.477103 (E_RNA) where: Base-Base interactions energy: -164.592 where: short stacking energy: -67.656 Base-Backbone interact. energy: -0.299 local terms energy: -100.585810 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -14.557 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: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -222.950458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.950458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.950458 (E_RNA) where: Base-Base interactions energy: -135.191 where: short stacking energy: -57.094 Base-Backbone interact. energy: -0.160 local terms energy: -87.599581 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -7.584 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: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -474.561666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.561666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.561666 (E_RNA) where: Base-Base interactions energy: -334.063 where: short stacking energy: -138.921 Base-Backbone interact. energy: -0.259 local terms energy: -140.239994 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -42.677 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: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -469.780858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.780858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.780858 (E_RNA) where: Base-Base interactions energy: -339.264 where: short stacking energy: -140.211 Base-Backbone interact. energy: -1.334 local terms energy: -129.183260 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -453.244126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.244126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.244126 (E_RNA) where: Base-Base interactions energy: -318.845 where: short stacking energy: -134.468 Base-Backbone interact. energy: -0.670 local terms energy: -133.729144 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -38.001 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: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -443.904625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.904625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.904625 (E_RNA) where: Base-Base interactions energy: -315.965 where: short stacking energy: -138.027 Base-Backbone interact. energy: 1.380 local terms energy: -129.320476 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -32.902 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: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -430.790880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.790880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.790880 (E_RNA) where: Base-Base interactions energy: -306.981 where: short stacking energy: -128.924 Base-Backbone interact. energy: -0.079 local terms energy: -123.731284 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -14.172 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: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -403.285539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.285539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.285539 (E_RNA) where: Base-Base interactions energy: -281.302 where: short stacking energy: -126.426 Base-Backbone interact. energy: -0.437 local terms energy: -121.546038 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -35.774 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: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -353.770960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.770960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.770960 (E_RNA) where: Base-Base interactions energy: -233.788 where: short stacking energy: -95.735 Base-Backbone interact. energy: -0.378 local terms energy: -119.604616 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -20.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -376.559060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.559060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.559060 (E_RNA) where: Base-Base interactions energy: -257.787 where: short stacking energy: -113.366 Base-Backbone interact. energy: -0.466 local terms energy: -118.306336 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -266.575259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.575259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.575259 (E_RNA) where: Base-Base interactions energy: -165.232 where: short stacking energy: -73.800 Base-Backbone interact. energy: 1.736 local terms energy: -103.079484 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -9.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -232.030945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.030945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.030945 (E_RNA) where: Base-Base interactions energy: -135.306 where: short stacking energy: -67.600 Base-Backbone interact. energy: -0.823 local terms energy: -95.901910 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -18.303 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: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -474.179016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.179016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.179016 (E_RNA) where: Base-Base interactions energy: -343.726 where: short stacking energy: -137.554 Base-Backbone interact. energy: -0.002 local terms energy: -130.450675 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -461.317516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.317516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.317516 (E_RNA) where: Base-Base interactions energy: -325.129 where: short stacking energy: -137.579 Base-Backbone interact. energy: -0.043 local terms energy: -136.145765 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -39.254 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: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -463.114723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.114723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.114723 (E_RNA) where: Base-Base interactions energy: -332.806 where: short stacking energy: -142.340 Base-Backbone interact. energy: -0.051 local terms energy: -130.257767 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -440.234343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.234343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.234343 (E_RNA) where: Base-Base interactions energy: -310.949 where: short stacking energy: -129.572 Base-Backbone interact. energy: -0.054 local terms energy: -129.230473 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -432.165923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.165923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.165923 (E_RNA) where: Base-Base interactions energy: -303.558 where: short stacking energy: -133.944 Base-Backbone interact. energy: 0.245 local terms energy: -128.852759 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -363.404432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.404432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.404432 (E_RNA) where: Base-Base interactions energy: -248.357 where: short stacking energy: -106.886 Base-Backbone interact. energy: -0.534 local terms energy: -114.513496 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -27.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -373.526895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.526895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.526895 (E_RNA) where: Base-Base interactions energy: -258.969 where: short stacking energy: -109.140 Base-Backbone interact. energy: -0.057 local terms energy: -114.500225 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -14.819 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: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -359.336433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.336433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.336433 (E_RNA) where: Base-Base interactions energy: -244.445 where: short stacking energy: -104.594 Base-Backbone interact. energy: -0.144 local terms energy: -114.747202 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -27.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -292.958170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.958170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.958170 (E_RNA) where: Base-Base interactions energy: -183.715 where: short stacking energy: -88.209 Base-Backbone interact. energy: -0.433 local terms energy: -108.809792 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -16.513 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: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -227.952080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.952080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.952080 (E_RNA) where: Base-Base interactions energy: -130.910 where: short stacking energy: -65.203 Base-Backbone interact. energy: -0.227 local terms energy: -96.814901 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -16.952 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: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -468.846986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.846986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.846986 (E_RNA) where: Base-Base interactions energy: -322.632 where: short stacking energy: -140.579 Base-Backbone interact. energy: -0.028 local terms energy: -146.187268 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -456.609084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.609084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.609084 (E_RNA) where: Base-Base interactions energy: -323.073 where: short stacking energy: -136.414 Base-Backbone interact. energy: -0.099 local terms energy: -133.436867 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -24.910 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: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -453.762642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.762642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.762642 (E_RNA) where: Base-Base interactions energy: -324.058 where: short stacking energy: -137.724 Base-Backbone interact. energy: -0.276 local terms energy: -129.428645 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -444.707312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.707312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.707312 (E_RNA) where: Base-Base interactions energy: -329.422 where: short stacking energy: -135.894 Base-Backbone interact. energy: -0.580 local terms energy: -114.705144 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -19.649 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: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -455.099498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.099498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.099498 (E_RNA) where: Base-Base interactions energy: -318.052 where: short stacking energy: -132.098 Base-Backbone interact. energy: -0.140 local terms energy: -136.907399 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -39.815 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: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -378.799561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.799561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.799561 (E_RNA) where: Base-Base interactions energy: -259.884 where: short stacking energy: -117.840 Base-Backbone interact. energy: -0.685 local terms energy: -118.229969 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -20.637 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: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -349.202115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.202115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.202115 (E_RNA) where: Base-Base interactions energy: -238.341 where: short stacking energy: -102.853 Base-Backbone interact. energy: -0.557 local terms energy: -110.304615 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -20.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -367.185800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.185800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.185800 (E_RNA) where: Base-Base interactions energy: -255.497 where: short stacking energy: -114.903 Base-Backbone interact. energy: -0.117 local terms energy: -111.570937 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -28.512 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: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -292.891355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.891355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.891355 (E_RNA) where: Base-Base interactions energy: -171.104 where: short stacking energy: -76.660 Base-Backbone interact. energy: -0.409 local terms energy: -121.378924 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -22.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -210.979084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.979084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.979084 (E_RNA) where: Base-Base interactions energy: -132.093 where: short stacking energy: -69.348 Base-Backbone interact. energy: 2.114 local terms energy: -81.000441 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -0.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -476.859824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.859824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.859824 (E_RNA) where: Base-Base interactions energy: -342.405 where: short stacking energy: -141.056 Base-Backbone interact. energy: -0.308 local terms energy: -134.147475 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -467.618887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.618887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.618887 (E_RNA) where: Base-Base interactions energy: -325.803 where: short stacking energy: -132.306 Base-Backbone interact. energy: -0.153 local terms energy: -141.662175 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -443.374766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.374766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.374766 (E_RNA) where: Base-Base interactions energy: -316.900 where: short stacking energy: -129.849 Base-Backbone interact. energy: -0.020 local terms energy: -126.454608 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -34.757 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: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -457.332494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.332494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.332494 (E_RNA) where: Base-Base interactions energy: -320.711 where: short stacking energy: -131.059 Base-Backbone interact. energy: -1.358 local terms energy: -135.264401 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -428.764657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.764657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.764657 (E_RNA) where: Base-Base interactions energy: -309.027 where: short stacking energy: -128.553 Base-Backbone interact. energy: -0.827 local terms energy: -118.909910 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -30.740 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: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -384.575759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.575759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.575759 (E_RNA) where: Base-Base interactions energy: -255.746 where: short stacking energy: -117.548 Base-Backbone interact. energy: -0.590 local terms energy: -128.239285 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -30.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -367.865907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.865907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.865907 (E_RNA) where: Base-Base interactions energy: -250.692 where: short stacking energy: -104.292 Base-Backbone interact. energy: -0.119 local terms energy: -117.054256 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -26.112 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: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -386.441713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.441713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.441713 (E_RNA) where: Base-Base interactions energy: -260.853 where: short stacking energy: -111.035 Base-Backbone interact. energy: -1.382 local terms energy: -124.206487 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -21.702 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: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -274.242974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.242974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.242974 (E_RNA) where: Base-Base interactions energy: -174.131 where: short stacking energy: -88.043 Base-Backbone interact. energy: 1.764 local terms energy: -101.876262 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -21.111 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: 397 Temperature: 1.350000 Total energy: -219.342508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.342508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.342508 (E_RNA) where: Base-Base interactions energy: -128.771 where: short stacking energy: -70.582 Base-Backbone interact. energy: -0.186 local terms energy: -90.385478 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -12.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -481.943101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.943101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.943101 (E_RNA) where: Base-Base interactions energy: -345.652 where: short stacking energy: -140.519 Base-Backbone interact. energy: -0.053 local terms energy: -136.238443 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -18.768 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: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -479.112662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.112662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.112662 (E_RNA) where: Base-Base interactions energy: -344.596 where: short stacking energy: -146.648 Base-Backbone interact. energy: -0.569 local terms energy: -133.947698 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -39.885 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: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -449.872404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.872404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.872404 (E_RNA) where: Base-Base interactions energy: -329.297 where: short stacking energy: -133.688 Base-Backbone interact. energy: -0.482 local terms energy: -120.092959 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -436.416367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.416367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.416367 (E_RNA) where: Base-Base interactions energy: -315.795 where: short stacking energy: -119.746 Base-Backbone interact. energy: -0.192 local terms energy: -120.429767 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -442.753012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.753012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.753012 (E_RNA) where: Base-Base interactions energy: -310.316 where: short stacking energy: -129.723 Base-Backbone interact. energy: -0.680 local terms energy: -131.757160 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -40.494 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: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -366.947270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.947270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.947270 (E_RNA) where: Base-Base interactions energy: -239.295 where: short stacking energy: -107.144 Base-Backbone interact. energy: 0.413 local terms energy: -128.065131 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -26.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -399.038780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.038780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.038780 (E_RNA) where: Base-Base interactions energy: -269.561 where: short stacking energy: -112.269 Base-Backbone interact. energy: -0.467 local terms energy: -129.010722 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -16.634 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: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -347.394438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.394438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.394438 (E_RNA) where: Base-Base interactions energy: -241.129 where: short stacking energy: -105.871 Base-Backbone interact. energy: -0.561 local terms energy: -105.703810 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -30.586 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: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -223.949158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.949158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.949158 (E_RNA) where: Base-Base interactions energy: -122.952 where: short stacking energy: -60.243 Base-Backbone interact. energy: -0.190 local terms energy: -100.807162 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -15.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -231.187349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.187349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.187349 (E_RNA) where: Base-Base interactions energy: -147.304 where: short stacking energy: -73.977 Base-Backbone interact. energy: -0.620 local terms energy: -83.263274 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -13.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -482.745644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.745644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.745644 (E_RNA) where: Base-Base interactions energy: -336.396 where: short stacking energy: -140.793 Base-Backbone interact. energy: -0.606 local terms energy: -145.743866 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -41.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -471.013942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.013942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.013942 (E_RNA) where: Base-Base interactions energy: -335.814 where: short stacking energy: -149.209 Base-Backbone interact. energy: -0.275 local terms energy: -134.925122 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -447.817052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.817052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.817052 (E_RNA) where: Base-Base interactions energy: -308.223 where: short stacking energy: -126.222 Base-Backbone interact. energy: -0.010 local terms energy: -139.584317 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -459.931776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.931776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.931776 (E_RNA) where: Base-Base interactions energy: -313.717 where: short stacking energy: -140.027 Base-Backbone interact. energy: -0.001 local terms energy: -146.213377 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -45.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -438.510597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.510597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.510597 (E_RNA) where: Base-Base interactions energy: -310.628 where: short stacking energy: -125.027 Base-Backbone interact. energy: -0.902 local terms energy: -126.981071 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -36.347 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: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -378.520437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.520437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.520437 (E_RNA) where: Base-Base interactions energy: -263.668 where: short stacking energy: -112.054 Base-Backbone interact. energy: -0.590 local terms energy: -114.261971 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -28.376 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: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -356.505519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.505519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.505519 (E_RNA) where: Base-Base interactions energy: -237.213 where: short stacking energy: -109.535 Base-Backbone interact. energy: -0.731 local terms energy: -118.562245 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -26.056 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: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -356.154101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.154101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.154101 (E_RNA) where: Base-Base interactions energy: -246.251 where: short stacking energy: -105.838 Base-Backbone interact. energy: -0.238 local terms energy: -109.664995 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -20.885 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: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -228.062330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.062330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.062330 (E_RNA) where: Base-Base interactions energy: -129.445 where: short stacking energy: -76.350 Base-Backbone interact. energy: -0.227 local terms energy: -98.390368 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -10.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -203.689274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.689274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.689274 (E_RNA) where: Base-Base interactions energy: -123.609 where: short stacking energy: -66.736 Base-Backbone interact. energy: -0.135 local terms energy: -79.945441 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -2.909 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: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -475.967372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.967372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.967372 (E_RNA) where: Base-Base interactions energy: -340.283 where: short stacking energy: -142.921 Base-Backbone interact. energy: -0.668 local terms energy: -135.016520 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -465.617203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.617203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.617203 (E_RNA) where: Base-Base interactions energy: -321.233 where: short stacking energy: -133.621 Base-Backbone interact. energy: -0.588 local terms energy: -143.795754 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -468.015588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.015588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.015588 (E_RNA) where: Base-Base interactions energy: -327.347 where: short stacking energy: -141.896 Base-Backbone interact. energy: -0.012 local terms energy: -140.657130 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -449.867515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.867515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.867515 (E_RNA) where: Base-Base interactions energy: -319.485 where: short stacking energy: -131.011 Base-Backbone interact. energy: -0.013 local terms energy: -130.369843 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -444.403354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.403354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.403354 (E_RNA) where: Base-Base interactions energy: -310.891 where: short stacking energy: -126.657 Base-Backbone interact. energy: -0.607 local terms energy: -132.906110 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -377.022522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.022522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.022522 (E_RNA) where: Base-Base interactions energy: -250.068 where: short stacking energy: -110.419 Base-Backbone interact. energy: -2.294 local terms energy: -124.660367 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -18.469 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: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -361.637287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.637287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.637287 (E_RNA) where: Base-Base interactions energy: -251.214 where: short stacking energy: -119.176 Base-Backbone interact. energy: -0.170 local terms energy: -110.253404 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -359.109683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.109683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.109683 (E_RNA) where: Base-Base interactions energy: -245.106 where: short stacking energy: -107.336 Base-Backbone interact. energy: 1.433 local terms energy: -115.437327 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -16.030 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: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -235.746754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.746754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.746754 (E_RNA) where: Base-Base interactions energy: -135.381 where: short stacking energy: -70.028 Base-Backbone interact. energy: -0.367 local terms energy: -99.998667 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -14.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -224.201510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.201510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.201510 (E_RNA) where: Base-Base interactions energy: -119.691 where: short stacking energy: -61.700 Base-Backbone interact. energy: -0.275 local terms energy: -104.235858 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -12.885 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: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -482.382073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.382073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.382073 (E_RNA) where: Base-Base interactions energy: -345.907 where: short stacking energy: -138.504 Base-Backbone interact. energy: -0.852 local terms energy: -135.622829 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -40.821 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: 401 Temperature: 0.950000 Total energy: -461.646897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.646897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.646897 (E_RNA) where: Base-Base interactions energy: -320.256 where: short stacking energy: -131.791 Base-Backbone interact. energy: -0.320 local terms energy: -141.071728 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -463.985779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.985779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.985779 (E_RNA) where: Base-Base interactions energy: -318.668 where: short stacking energy: -133.327 Base-Backbone interact. energy: -0.381 local terms energy: -144.936769 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -21.225 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: 401 Temperature: 1.050000 Total energy: -446.525222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.525222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.525222 (E_RNA) where: Base-Base interactions energy: -323.719 where: short stacking energy: -129.671 Base-Backbone interact. energy: -0.018 local terms energy: -122.788390 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -461.597826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.597826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.597826 (E_RNA) where: Base-Base interactions energy: -317.939 where: short stacking energy: -131.783 Base-Backbone interact. energy: 0.303 local terms energy: -143.962073 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -404.564239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.564239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.564239 (E_RNA) where: Base-Base interactions energy: -281.616 where: short stacking energy: -128.755 Base-Backbone interact. energy: -0.224 local terms energy: -122.723972 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -377.678471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.678471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.678471 (E_RNA) where: Base-Base interactions energy: -262.998 where: short stacking energy: -120.214 Base-Backbone interact. energy: -0.463 local terms energy: -114.217009 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -31.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -350.524141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.524141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.524141 (E_RNA) where: Base-Base interactions energy: -232.165 where: short stacking energy: -100.589 Base-Backbone interact. energy: 0.298 local terms energy: -118.657078 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -26.963 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: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -224.744967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.744967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.744967 (E_RNA) where: Base-Base interactions energy: -129.298 where: short stacking energy: -56.018 Base-Backbone interact. energy: 0.758 local terms energy: -96.205171 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -16.432 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: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -204.175132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.175132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.175132 (E_RNA) where: Base-Base interactions energy: -110.298 where: short stacking energy: -50.780 Base-Backbone interact. energy: -0.842 local terms energy: -93.035715 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -480.336995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.336995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.336995 (E_RNA) where: Base-Base interactions energy: -343.770 where: short stacking energy: -148.558 Base-Backbone interact. energy: -0.016 local terms energy: -136.550742 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -469.303435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.303435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.303435 (E_RNA) where: Base-Base interactions energy: -334.642 where: short stacking energy: -142.671 Base-Backbone interact. energy: -0.077 local terms energy: -134.584982 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -463.370725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.370725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.370725 (E_RNA) where: Base-Base interactions energy: -321.625 where: short stacking energy: -134.455 Base-Backbone interact. energy: -0.281 local terms energy: -141.464661 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -434.883080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.883080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.883080 (E_RNA) where: Base-Base interactions energy: -305.575 where: short stacking energy: -127.113 Base-Backbone interact. energy: -1.305 local terms energy: -128.002853 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -31.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -449.846820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.846820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.846820 (E_RNA) where: Base-Base interactions energy: -316.998 where: short stacking energy: -127.429 Base-Backbone interact. energy: -0.190 local terms energy: -132.658817 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -415.878138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.878138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.878138 (E_RNA) where: Base-Base interactions energy: -288.533 where: short stacking energy: -129.029 Base-Backbone interact. energy: -0.708 local terms energy: -126.637703 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -37.813 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: 402 Temperature: 1.200000 Total energy: -361.197573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.197573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.197573 (E_RNA) where: Base-Base interactions energy: -243.976 where: short stacking energy: -109.405 Base-Backbone interact. energy: -0.101 local terms energy: -117.120337 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -20.049 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: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -359.647283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.647283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.647283 (E_RNA) where: Base-Base interactions energy: -233.412 where: short stacking energy: -109.444 Base-Backbone interact. energy: -0.505 local terms energy: -125.730756 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -232.978127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.978127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.978127 (E_RNA) where: Base-Base interactions energy: -133.856 where: short stacking energy: -65.121 Base-Backbone interact. energy: 0.043 local terms energy: -99.164718 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -15.497 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: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -195.787964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.787964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.787964 (E_RNA) where: Base-Base interactions energy: -109.904 where: short stacking energy: -53.887 Base-Backbone interact. energy: 1.359 local terms energy: -87.243714 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -6.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -469.099848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.099848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.099848 (E_RNA) where: Base-Base interactions energy: -339.222 where: short stacking energy: -132.059 Base-Backbone interact. energy: 0.642 local terms energy: -130.520007 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -32.592 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: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -453.420675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.420675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.420675 (E_RNA) where: Base-Base interactions energy: -322.046 where: short stacking energy: -128.426 Base-Backbone interact. energy: -0.584 local terms energy: -130.790878 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -30.675 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: 403 Temperature: 1.000000 Total energy: -462.487464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.487464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.487464 (E_RNA) where: Base-Base interactions energy: -327.236 where: short stacking energy: -134.049 Base-Backbone interact. energy: -0.685 local terms energy: -134.566761 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -457.479251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.479251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.479251 (E_RNA) where: Base-Base interactions energy: -323.285 where: short stacking energy: -132.125 Base-Backbone interact. energy: -0.108 local terms energy: -134.086500 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -423.026373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.026373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.026373 (E_RNA) where: Base-Base interactions energy: -304.628 where: short stacking energy: -123.029 Base-Backbone interact. energy: -0.713 local terms energy: -117.685367 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -31.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -363.749372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.749372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.749372 (E_RNA) where: Base-Base interactions energy: -247.249 where: short stacking energy: -114.426 Base-Backbone interact. energy: -0.153 local terms energy: -116.347014 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -33.098 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: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -360.177232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.177232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.177232 (E_RNA) where: Base-Base interactions energy: -243.528 where: short stacking energy: -106.846 Base-Backbone interact. energy: 0.150 local terms energy: -116.798680 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -29.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -358.355608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.355608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.355608 (E_RNA) where: Base-Base interactions energy: -239.492 where: short stacking energy: -99.640 Base-Backbone interact. energy: -0.320 local terms energy: -118.543749 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -247.723973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.723973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.723973 (E_RNA) where: Base-Base interactions energy: -149.490 where: short stacking energy: -70.862 Base-Backbone interact. energy: 0.516 local terms energy: -98.749832 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -19.063 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: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -200.937235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.937235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.937235 (E_RNA) where: Base-Base interactions energy: -118.828 where: short stacking energy: -55.457 Base-Backbone interact. energy: 1.271 local terms energy: -83.379660 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -1.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -469.669391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.669391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.669391 (E_RNA) where: Base-Base interactions energy: -340.386 where: short stacking energy: -138.791 Base-Backbone interact. energy: -0.123 local terms energy: -129.160897 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -452.365541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.365541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.365541 (E_RNA) where: Base-Base interactions energy: -326.073 where: short stacking energy: -141.342 Base-Backbone interact. energy: -0.254 local terms energy: -126.038389 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -459.399582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.399582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.399582 (E_RNA) where: Base-Base interactions energy: -328.459 where: short stacking energy: -145.762 Base-Backbone interact. energy: -0.554 local terms energy: -130.387052 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -447.505336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.505336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.505336 (E_RNA) where: Base-Base interactions energy: -301.398 where: short stacking energy: -125.007 Base-Backbone interact. energy: -0.308 local terms energy: -145.799549 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -428.694995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.694995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.694995 (E_RNA) where: Base-Base interactions energy: -299.663 where: short stacking energy: -126.092 Base-Backbone interact. energy: -0.349 local terms energy: -128.682833 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -17.851 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: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -366.449255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.449255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.449255 (E_RNA) where: Base-Base interactions energy: -248.501 where: short stacking energy: -121.374 Base-Backbone interact. energy: -0.534 local terms energy: -117.414800 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -25.080 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: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -375.492587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.492587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.492587 (E_RNA) where: Base-Base interactions energy: -254.147 where: short stacking energy: -115.122 Base-Backbone interact. energy: -0.458 local terms energy: -120.887408 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -32.584 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: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -354.791369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.791369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.791369 (E_RNA) where: Base-Base interactions energy: -235.974 where: short stacking energy: -101.281 Base-Backbone interact. energy: -1.273 local terms energy: -117.544332 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -28.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -243.241529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.241529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.241529 (E_RNA) where: Base-Base interactions energy: -156.022 where: short stacking energy: -72.388 Base-Backbone interact. energy: 0.070 local terms energy: -87.289301 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -11.511 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: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -212.337254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.337254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.337254 (E_RNA) where: Base-Base interactions energy: -129.454 where: short stacking energy: -65.191 Base-Backbone interact. energy: -1.339 local terms energy: -81.544125 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -7.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -469.540266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.540266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.540266 (E_RNA) where: Base-Base interactions energy: -332.974 where: short stacking energy: -135.247 Base-Backbone interact. energy: -0.040 local terms energy: -136.525874 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -18.203 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: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -466.179018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.179018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.179018 (E_RNA) where: Base-Base interactions energy: -329.400 where: short stacking energy: -141.723 Base-Backbone interact. energy: -0.239 local terms energy: -136.539951 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -446.322418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.322418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.322418 (E_RNA) where: Base-Base interactions energy: -311.512 where: short stacking energy: -131.190 Base-Backbone interact. energy: -0.127 local terms energy: -134.683433 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -20.111 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: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -451.290168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.290168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.290168 (E_RNA) where: Base-Base interactions energy: -316.707 where: short stacking energy: -133.077 Base-Backbone interact. energy: -0.022 local terms energy: -134.561349 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -37.643 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: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -445.906873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.906873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.906873 (E_RNA) where: Base-Base interactions energy: -315.648 where: short stacking energy: -129.692 Base-Backbone interact. energy: -0.072 local terms energy: -130.186403 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -32.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -374.949532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.949532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.949532 (E_RNA) where: Base-Base interactions energy: -261.024 where: short stacking energy: -118.133 Base-Backbone interact. energy: -0.212 local terms energy: -113.713932 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -29.601 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: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -372.028148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.028148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.028148 (E_RNA) where: Base-Base interactions energy: -256.236 where: short stacking energy: -117.730 Base-Backbone interact. energy: 1.089 local terms energy: -116.881203 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -21.822 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: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -352.716232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.716232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.716232 (E_RNA) where: Base-Base interactions energy: -236.647 where: short stacking energy: -103.727 Base-Backbone interact. energy: -0.199 local terms energy: -115.870857 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -24.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -248.026407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.026407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.026407 (E_RNA) where: Base-Base interactions energy: -153.720 where: short stacking energy: -79.662 Base-Backbone interact. energy: -0.118 local terms energy: -94.188290 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -15.784 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: 405 Temperature: 1.350000 Total energy: -208.885229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.885229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.885229 (E_RNA) where: Base-Base interactions energy: -117.867 where: short stacking energy: -68.876 Base-Backbone interact. energy: 1.272 local terms energy: -92.290247 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -10.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -467.391003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.391003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.391003 (E_RNA) where: Base-Base interactions energy: -321.637 where: short stacking energy: -135.883 Base-Backbone interact. energy: -0.034 local terms energy: -145.719656 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -468.392380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.392380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.392380 (E_RNA) where: Base-Base interactions energy: -336.541 where: short stacking energy: -137.292 Base-Backbone interact. energy: -0.713 local terms energy: -131.139140 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -457.164990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.164990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.164990 (E_RNA) where: Base-Base interactions energy: -326.321 where: short stacking energy: -135.212 Base-Backbone interact. energy: -0.645 local terms energy: -130.199137 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -465.274089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.274089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.274089 (E_RNA) where: Base-Base interactions energy: -321.802 where: short stacking energy: -134.734 Base-Backbone interact. energy: 1.258 local terms energy: -144.730041 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -43.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -415.975267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.975267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.975267 (E_RNA) where: Base-Base interactions energy: -282.070 where: short stacking energy: -130.282 Base-Backbone interact. energy: -0.140 local terms energy: -133.764501 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -436.068617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.068617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.068617 (E_RNA) where: Base-Base interactions energy: -307.116 where: short stacking energy: -123.776 Base-Backbone interact. energy: -0.116 local terms energy: -128.836145 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -32.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -361.451827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.451827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.451827 (E_RNA) where: Base-Base interactions energy: -253.048 where: short stacking energy: -105.101 Base-Backbone interact. energy: -0.396 local terms energy: -108.007516 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -19.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -355.321386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.321386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.321386 (E_RNA) where: Base-Base interactions energy: -242.994 where: short stacking energy: -108.362 Base-Backbone interact. energy: -0.714 local terms energy: -111.613675 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -27.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -204.795707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.795707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.795707 (E_RNA) where: Base-Base interactions energy: -113.930 where: short stacking energy: -67.858 Base-Backbone interact. energy: -0.688 local terms energy: -90.177292 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -11.474 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: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -230.344991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.344991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.344991 (E_RNA) where: Base-Base interactions energy: -158.427 where: short stacking energy: -76.304 Base-Backbone interact. energy: 1.962 local terms energy: -73.879957 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -12.231 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -15.071 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: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -473.294377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.294377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.294377 (E_RNA) where: Base-Base interactions energy: -331.380 where: short stacking energy: -139.112 Base-Backbone interact. energy: -0.018 local terms energy: -141.896624 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -41.881 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: 407 Temperature: 0.950000 Total energy: -468.132347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.132347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.132347 (E_RNA) where: Base-Base interactions energy: -329.651 where: short stacking energy: -140.970 Base-Backbone interact. energy: -0.599 local terms energy: -137.882061 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -454.056842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.056842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.056842 (E_RNA) where: Base-Base interactions energy: -335.357 where: short stacking energy: -135.043 Base-Backbone interact. energy: -0.645 local terms energy: -118.055121 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -2.376 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -448.465904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.465904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.465904 (E_RNA) where: Base-Base interactions energy: -322.589 where: short stacking energy: -136.659 Base-Backbone interact. energy: -0.162 local terms energy: -125.715414 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -407.878068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.878068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.878068 (E_RNA) where: Base-Base interactions energy: -281.982 where: short stacking energy: -124.363 Base-Backbone interact. energy: -1.105 local terms energy: -124.790846 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -35.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -435.775412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.775412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.775412 (E_RNA) where: Base-Base interactions energy: -304.513 where: short stacking energy: -131.959 Base-Backbone interact. energy: -1.739 local terms energy: -129.523736 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -372.861749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.861749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.861749 (E_RNA) where: Base-Base interactions energy: -259.203 where: short stacking energy: -115.639 Base-Backbone interact. energy: -0.079 local terms energy: -113.579963 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -27.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -361.355163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.355163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.355163 (E_RNA) where: Base-Base interactions energy: -252.889 where: short stacking energy: -109.966 Base-Backbone interact. energy: -0.853 local terms energy: -107.612964 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -208.123480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.123480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.123480 (E_RNA) where: Base-Base interactions energy: -110.212 where: short stacking energy: -59.367 Base-Backbone interact. energy: -0.287 local terms energy: -97.624775 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -9.743 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: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -237.294666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.294666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.294666 (E_RNA) where: Base-Base interactions energy: -146.075 where: short stacking energy: -89.588 Base-Backbone interact. energy: 0.518 local terms energy: -91.737985 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -18.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -480.049821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.049821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.049821 (E_RNA) where: Base-Base interactions energy: -329.371 where: short stacking energy: -134.707 Base-Backbone interact. energy: -0.883 local terms energy: -149.795967 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -40.889 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: 408 Temperature: 0.950000 Total energy: -454.767342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.767342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.767342 (E_RNA) where: Base-Base interactions energy: -319.771 where: short stacking energy: -130.154 Base-Backbone interact. energy: -0.112 local terms energy: -134.883985 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -453.778324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.778324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.778324 (E_RNA) where: Base-Base interactions energy: -324.735 where: short stacking energy: -140.814 Base-Backbone interact. energy: -0.509 local terms energy: -128.533461 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -38.702 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: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -445.181900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.181900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.181900 (E_RNA) where: Base-Base interactions energy: -312.148 where: short stacking energy: -133.517 Base-Backbone interact. energy: -0.113 local terms energy: -132.921388 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -34.223 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: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -446.730540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.730540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.730540 (E_RNA) where: Base-Base interactions energy: -317.176 where: short stacking energy: -124.827 Base-Backbone interact. energy: 1.161 local terms energy: -130.715195 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -33.979 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: 408 Temperature: 1.150000 Total energy: -398.784563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.784563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.784563 (E_RNA) where: Base-Base interactions energy: -272.656 where: short stacking energy: -126.853 Base-Backbone interact. energy: 0.566 local terms energy: -126.694941 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -29.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -361.909137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.909137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.909137 (E_RNA) where: Base-Base interactions energy: -232.749 where: short stacking energy: -114.749 Base-Backbone interact. energy: -0.635 local terms energy: -128.524752 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -14.733 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: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -339.810801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.810801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.810801 (E_RNA) where: Base-Base interactions energy: -237.471 where: short stacking energy: -102.215 Base-Backbone interact. energy: -0.034 local terms energy: -102.306077 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -24.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -254.848752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.848752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.848752 (E_RNA) where: Base-Base interactions energy: -148.948 where: short stacking energy: -80.050 Base-Backbone interact. energy: -0.162 local terms energy: -105.739297 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -15.051 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: 408 Temperature: 1.350000 Total energy: -214.426278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.426278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.426278 (E_RNA) where: Base-Base interactions energy: -132.921 where: short stacking energy: -60.816 Base-Backbone interact. energy: -0.342 local terms energy: -81.163349 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -6.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -468.986591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.986591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.986591 (E_RNA) where: Base-Base interactions energy: -334.275 where: short stacking energy: -142.104 Base-Backbone interact. energy: 1.337 local terms energy: -136.048449 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -456.206327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.206327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.206327 (E_RNA) where: Base-Base interactions energy: -322.425 where: short stacking energy: -135.093 Base-Backbone interact. energy: -0.022 local terms energy: -133.759626 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -460.865879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.865879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.865879 (E_RNA) where: Base-Base interactions energy: -326.233 where: short stacking energy: -138.149 Base-Backbone interact. energy: 0.304 local terms energy: -134.936297 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -16.773 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: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -450.820429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.820429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.820429 (E_RNA) where: Base-Base interactions energy: -328.939 where: short stacking energy: -138.037 Base-Backbone interact. energy: -0.874 local terms energy: -121.007399 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -18.501 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: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -435.071093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.071093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.071093 (E_RNA) where: Base-Base interactions energy: -307.003 where: short stacking energy: -125.760 Base-Backbone interact. energy: -0.261 local terms energy: -127.807351 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -31.388 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: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -408.092236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.092236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.092236 (E_RNA) where: Base-Base interactions energy: -290.453 where: short stacking energy: -135.530 Base-Backbone interact. energy: -0.309 local terms energy: -117.331054 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -35.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -359.960377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.960377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.960377 (E_RNA) where: Base-Base interactions energy: -236.808 where: short stacking energy: -110.488 Base-Backbone interact. energy: -0.098 local terms energy: -123.053990 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -27.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -362.766562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.766562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.766562 (E_RNA) where: Base-Base interactions energy: -251.346 where: short stacking energy: -113.887 Base-Backbone interact. energy: -0.123 local terms energy: -111.297868 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -30.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -219.132181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.132181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.132181 (E_RNA) where: Base-Base interactions energy: -131.267 where: short stacking energy: -65.342 Base-Backbone interact. energy: -1.260 local terms energy: -86.605239 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -13.471 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: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -241.273225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.273225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.273225 (E_RNA) where: Base-Base interactions energy: -139.120 where: short stacking energy: -68.741 Base-Backbone interact. energy: -0.176 local terms energy: -101.977206 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -16.955 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: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -476.599724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.599724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.599724 (E_RNA) where: Base-Base interactions energy: -341.212 where: short stacking energy: -137.905 Base-Backbone interact. energy: -0.139 local terms energy: -135.249287 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -475.954109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.954109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.954109 (E_RNA) where: Base-Base interactions energy: -336.820 where: short stacking energy: -138.899 Base-Backbone interact. energy: -0.044 local terms energy: -139.090748 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -33.705 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: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -447.239983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.239983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.239983 (E_RNA) where: Base-Base interactions energy: -322.598 where: short stacking energy: -132.564 Base-Backbone interact. energy: -0.034 local terms energy: -124.608296 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -33.068 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: 410 Temperature: 1.050000 Total energy: -448.946478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.946478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.946478 (E_RNA) where: Base-Base interactions energy: -319.692 where: short stacking energy: -129.103 Base-Backbone interact. energy: -0.381 local terms energy: -128.872629 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -31.862 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: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -436.690993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.690993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.690993 (E_RNA) where: Base-Base interactions energy: -306.840 where: short stacking energy: -134.410 Base-Backbone interact. energy: -0.861 local terms energy: -128.990039 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -35.665 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: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -387.648956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.648956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.648956 (E_RNA) where: Base-Base interactions energy: -273.796 where: short stacking energy: -124.007 Base-Backbone interact. energy: -0.064 local terms energy: -113.788892 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -32.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -367.447580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.447580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.447580 (E_RNA) where: Base-Base interactions energy: -252.776 where: short stacking energy: -101.717 Base-Backbone interact. energy: 0.529 local terms energy: -115.200877 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -23.675 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: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -349.223538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.223538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.223538 (E_RNA) where: Base-Base interactions energy: -228.322 where: short stacking energy: -93.314 Base-Backbone interact. energy: -1.684 local terms energy: -119.217921 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -28.449 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: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -218.812892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.812892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.812892 (E_RNA) where: Base-Base interactions energy: -136.710 where: short stacking energy: -54.431 Base-Backbone interact. energy: 0.647 local terms energy: -82.750052 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -0.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -214.719266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.719266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.719266 (E_RNA) where: Base-Base interactions energy: -131.454 where: short stacking energy: -57.479 Base-Backbone interact. energy: 1.500 local terms energy: -84.765626 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -5.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -480.642939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.642939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.642939 (E_RNA) where: Base-Base interactions energy: -340.540 where: short stacking energy: -147.761 Base-Backbone interact. energy: 0.278 local terms energy: -140.380735 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -41.859 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: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -470.835377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.835377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.835377 (E_RNA) where: Base-Base interactions energy: -335.766 where: short stacking energy: -132.913 Base-Backbone interact. energy: -0.106 local terms energy: -134.963752 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -461.874596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.874596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.874596 (E_RNA) where: Base-Base interactions energy: -329.382 where: short stacking energy: -142.507 Base-Backbone interact. energy: -0.006 local terms energy: -132.486732 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -448.386368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.386368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.386368 (E_RNA) where: Base-Base interactions energy: -315.929 where: short stacking energy: -131.118 Base-Backbone interact. energy: -0.003 local terms energy: -132.454371 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -449.294286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.294286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.294286 (E_RNA) where: Base-Base interactions energy: -321.363 where: short stacking energy: -128.045 Base-Backbone interact. energy: -0.003 local terms energy: -127.927987 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -37.113 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: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -377.948469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.948469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.948469 (E_RNA) where: Base-Base interactions energy: -251.150 where: short stacking energy: -107.827 Base-Backbone interact. energy: -1.337 local terms energy: -125.461107 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -30.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -359.935800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.935800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.935800 (E_RNA) where: Base-Base interactions energy: -252.404 where: short stacking energy: -111.407 Base-Backbone interact. energy: -1.690 local terms energy: -105.842197 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -30.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -331.828384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.828384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.828384 (E_RNA) where: Base-Base interactions energy: -235.600 where: short stacking energy: -96.449 Base-Backbone interact. energy: -0.390 local terms energy: -95.839031 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -229.407546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.407546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.407546 (E_RNA) where: Base-Base interactions energy: -122.765 where: short stacking energy: -65.480 Base-Backbone interact. energy: 0.527 local terms energy: -107.169248 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -12.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -232.847011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.847011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.847011 (E_RNA) where: Base-Base interactions energy: -148.403 where: short stacking energy: -72.040 Base-Backbone interact. energy: 1.000 local terms energy: -85.443596 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -9.604 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: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -477.387613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.387613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.387613 (E_RNA) where: Base-Base interactions energy: -339.271 where: short stacking energy: -141.408 Base-Backbone interact. energy: -0.086 local terms energy: -138.030581 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -460.434916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.434916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.434916 (E_RNA) where: Base-Base interactions energy: -319.617 where: short stacking energy: -136.436 Base-Backbone interact. energy: -0.115 local terms energy: -140.702965 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -41.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -459.116612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.116612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.116612 (E_RNA) where: Base-Base interactions energy: -329.511 where: short stacking energy: -131.057 Base-Backbone interact. energy: -0.292 local terms energy: -129.313596 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -444.413749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.413749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.413749 (E_RNA) where: Base-Base interactions energy: -307.205 where: short stacking energy: -137.552 Base-Backbone interact. energy: -0.001 local terms energy: -137.207584 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -445.830841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.830841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.830841 (E_RNA) where: Base-Base interactions energy: -309.216 where: short stacking energy: -127.971 Base-Backbone interact. energy: -0.147 local terms energy: -136.467153 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -373.355787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.355787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.355787 (E_RNA) where: Base-Base interactions energy: -261.001 where: short stacking energy: -115.772 Base-Backbone interact. energy: -0.162 local terms energy: -112.193547 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -25.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -364.819093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.819093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.819093 (E_RNA) where: Base-Base interactions energy: -246.514 where: short stacking energy: -105.077 Base-Backbone interact. energy: -0.021 local terms energy: -118.283941 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -33.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -354.286501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.286501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.286501 (E_RNA) where: Base-Base interactions energy: -256.297 where: short stacking energy: -106.433 Base-Backbone interact. energy: -0.031 local terms energy: -97.958023 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -7.847 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: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -267.511290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.511290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.511290 (E_RNA) where: Base-Base interactions energy: -173.419 where: short stacking energy: -82.526 Base-Backbone interact. energy: -1.023 local terms energy: -93.068896 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -17.630 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: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -210.038410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.038410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.038410 (E_RNA) where: Base-Base interactions energy: -127.093 where: short stacking energy: -64.166 Base-Backbone interact. energy: -0.602 local terms energy: -82.343007 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -7.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -480.851484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.851484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.851484 (E_RNA) where: Base-Base interactions energy: -337.836 where: short stacking energy: -139.478 Base-Backbone interact. energy: -0.991 local terms energy: -142.025176 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -469.678794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.678794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.678794 (E_RNA) where: Base-Base interactions energy: -329.481 where: short stacking energy: -138.663 Base-Backbone interact. energy: -0.002 local terms energy: -140.196243 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -43.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -457.166532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.166532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.166532 (E_RNA) where: Base-Base interactions energy: -318.964 where: short stacking energy: -138.557 Base-Backbone interact. energy: -0.240 local terms energy: -137.962503 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -440.514071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.514071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.514071 (E_RNA) where: Base-Base interactions energy: -307.620 where: short stacking energy: -133.739 Base-Backbone interact. energy: -0.001 local terms energy: -132.892541 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -455.501878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.501878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.501878 (E_RNA) where: Base-Base interactions energy: -316.282 where: short stacking energy: -131.869 Base-Backbone interact. energy: -0.021 local terms energy: -139.199677 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -374.547575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.547575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.547575 (E_RNA) where: Base-Base interactions energy: -248.824 where: short stacking energy: -109.937 Base-Backbone interact. energy: -0.222 local terms energy: -125.501030 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -362.300792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.300792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.300792 (E_RNA) where: Base-Base interactions energy: -240.338 where: short stacking energy: -118.654 Base-Backbone interact. energy: -0.311 local terms energy: -121.651286 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -30.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -342.501038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.501038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.501038 (E_RNA) where: Base-Base interactions energy: -232.649 where: short stacking energy: -101.804 Base-Backbone interact. energy: -0.198 local terms energy: -109.654098 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -28.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -291.310440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.310440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.310440 (E_RNA) where: Base-Base interactions energy: -193.124 where: short stacking energy: -87.333 Base-Backbone interact. energy: -0.759 local terms energy: -97.427241 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -15.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -221.697115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.697115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.697115 (E_RNA) where: Base-Base interactions energy: -122.625 where: short stacking energy: -60.123 Base-Backbone interact. energy: -1.734 local terms energy: -97.338830 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -10.060 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: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -471.499483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.499483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.499483 (E_RNA) where: Base-Base interactions energy: -334.413 where: short stacking energy: -140.189 Base-Backbone interact. energy: -0.036 local terms energy: -137.050808 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -42.101 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: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -476.477891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.477891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.477891 (E_RNA) where: Base-Base interactions energy: -327.026 where: short stacking energy: -141.603 Base-Backbone interact. energy: -1.288 local terms energy: -148.164261 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -454.408232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.408232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.408232 (E_RNA) where: Base-Base interactions energy: -322.834 where: short stacking energy: -135.751 Base-Backbone interact. energy: -0.944 local terms energy: -130.629556 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -458.296948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.296948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.296948 (E_RNA) where: Base-Base interactions energy: -316.556 where: short stacking energy: -135.225 Base-Backbone interact. energy: -0.006 local terms energy: -141.735392 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -38.166 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: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -452.334635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.334635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.334635 (E_RNA) where: Base-Base interactions energy: -322.377 where: short stacking energy: -131.506 Base-Backbone interact. energy: -0.246 local terms energy: -129.711569 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -369.834863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.834863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.834863 (E_RNA) where: Base-Base interactions energy: -235.831 where: short stacking energy: -103.340 Base-Backbone interact. energy: 0.597 local terms energy: -134.601117 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -17.176 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: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -343.039384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.039384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.039384 (E_RNA) where: Base-Base interactions energy: -228.405 where: short stacking energy: -100.649 Base-Backbone interact. energy: -0.199 local terms energy: -114.435176 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -27.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -345.834145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.834145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.834145 (E_RNA) where: Base-Base interactions energy: -229.287 where: short stacking energy: -92.367 Base-Backbone interact. energy: -0.147 local terms energy: -116.400322 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -18.344 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: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -235.145730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.145730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.145730 (E_RNA) where: Base-Base interactions energy: -151.713 where: short stacking energy: -83.279 Base-Backbone interact. energy: -0.389 local terms energy: -83.043185 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -5.528 tors. eta vs tors. theta energy: -15.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -275.944649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.944649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.944649 (E_RNA) where: Base-Base interactions energy: -196.291 where: short stacking energy: -87.201 Base-Backbone interact. energy: -0.374 local terms energy: -79.280411 where: bonds (distance) C4'-P energy: -11.620 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -13.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -477.419563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.419563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.419563 (E_RNA) where: Base-Base interactions energy: -336.871 where: short stacking energy: -133.992 Base-Backbone interact. energy: -0.099 local terms energy: -140.449814 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -458.902495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.902495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.902495 (E_RNA) where: Base-Base interactions energy: -329.580 where: short stacking energy: -137.148 Base-Backbone interact. energy: -0.013 local terms energy: -129.308966 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -37.162 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: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -470.625657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.625657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.625657 (E_RNA) where: Base-Base interactions energy: -334.125 where: short stacking energy: -134.077 Base-Backbone interact. energy: -0.026 local terms energy: -136.473796 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -465.525161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.525161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.525161 (E_RNA) where: Base-Base interactions energy: -325.456 where: short stacking energy: -138.557 Base-Backbone interact. energy: -0.064 local terms energy: -140.004536 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -42.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -443.932495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.932495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.932495 (E_RNA) where: Base-Base interactions energy: -315.064 where: short stacking energy: -135.555 Base-Backbone interact. energy: 0.493 local terms energy: -129.361957 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -38.137 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: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -376.023552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.023552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.023552 (E_RNA) where: Base-Base interactions energy: -256.700 where: short stacking energy: -115.979 Base-Backbone interact. energy: -0.495 local terms energy: -118.828441 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -28.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -360.813810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.813810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.813810 (E_RNA) where: Base-Base interactions energy: -258.157 where: short stacking energy: -108.989 Base-Backbone interact. energy: -0.926 local terms energy: -101.730235 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -26.355 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: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -349.666768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.666768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.666768 (E_RNA) where: Base-Base interactions energy: -243.195 where: short stacking energy: -100.890 Base-Backbone interact. energy: -1.228 local terms energy: -105.243689 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -25.036 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: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -263.619381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.619381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.619381 (E_RNA) where: Base-Base interactions energy: -158.172 where: short stacking energy: -78.270 Base-Backbone interact. energy: 0.304 local terms energy: -105.751310 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -14.525 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: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -265.865785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.865785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.865785 (E_RNA) where: Base-Base interactions energy: -162.604 where: short stacking energy: -72.924 Base-Backbone interact. energy: -0.663 local terms energy: -102.599518 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -12.074 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: 416 Temperature: 0.900000 Total energy: -477.423012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.423012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.423012 (E_RNA) where: Base-Base interactions energy: -329.668 where: short stacking energy: -137.618 Base-Backbone interact. energy: -1.502 local terms energy: -146.253265 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -462.546120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.546120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.546120 (E_RNA) where: Base-Base interactions energy: -333.920 where: short stacking energy: -146.155 Base-Backbone interact. energy: -0.036 local terms energy: -128.590042 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -462.289973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.289973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.289973 (E_RNA) where: Base-Base interactions energy: -323.081 where: short stacking energy: -127.283 Base-Backbone interact. energy: -0.462 local terms energy: -138.746686 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -38.255 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: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -452.277482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.277482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.277482 (E_RNA) where: Base-Base interactions energy: -318.707 where: short stacking energy: -133.534 Base-Backbone interact. energy: -0.712 local terms energy: -132.859212 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -440.769390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.769390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.769390 (E_RNA) where: Base-Base interactions energy: -304.853 where: short stacking energy: -130.166 Base-Backbone interact. energy: -0.004 local terms energy: -135.912511 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -378.024984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.024984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.024984 (E_RNA) where: Base-Base interactions energy: -263.223 where: short stacking energy: -115.849 Base-Backbone interact. energy: -0.326 local terms energy: -114.476015 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -18.656 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: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -356.871486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.871486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.871486 (E_RNA) where: Base-Base interactions energy: -238.597 where: short stacking energy: -102.988 Base-Backbone interact. energy: -0.139 local terms energy: -118.135669 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -24.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -361.385584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.385584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.385584 (E_RNA) where: Base-Base interactions energy: -249.430 where: short stacking energy: -99.068 Base-Backbone interact. energy: -0.616 local terms energy: -111.339248 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -12.587 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: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -322.578516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.578516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.578516 (E_RNA) where: Base-Base interactions energy: -214.531 where: short stacking energy: -93.528 Base-Backbone interact. energy: -1.151 local terms energy: -106.896519 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -17.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -295.290036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.290036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.290036 (E_RNA) where: Base-Base interactions energy: -204.704 where: short stacking energy: -89.785 Base-Backbone interact. energy: -0.319 local terms energy: -90.266629 where: bonds (distance) C4'-P energy: -10.191 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -481.678682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.678682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.678682 (E_RNA) where: Base-Base interactions energy: -342.639 where: short stacking energy: -138.055 Base-Backbone interact. energy: -0.095 local terms energy: -138.944843 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -471.862424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.862424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.862424 (E_RNA) where: Base-Base interactions energy: -332.460 where: short stacking energy: -133.025 Base-Backbone interact. energy: -1.338 local terms energy: -138.064275 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -472.561861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.561861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.561861 (E_RNA) where: Base-Base interactions energy: -340.478 where: short stacking energy: -135.057 Base-Backbone interact. energy: -0.128 local terms energy: -131.954916 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -35.811 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: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -447.649083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.649083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.649083 (E_RNA) where: Base-Base interactions energy: -313.411 where: short stacking energy: -128.645 Base-Backbone interact. energy: -0.683 local terms energy: -133.554641 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -435.946493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.946493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.946493 (E_RNA) where: Base-Base interactions energy: -310.173 where: short stacking energy: -123.965 Base-Backbone interact. energy: -0.197 local terms energy: -125.576604 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -410.152434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.152434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.152434 (E_RNA) where: Base-Base interactions energy: -287.043 where: short stacking energy: -117.452 Base-Backbone interact. energy: -0.640 local terms energy: -122.469519 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -33.270 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: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -370.349512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.349512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.349512 (E_RNA) where: Base-Base interactions energy: -251.334 where: short stacking energy: -114.803 Base-Backbone interact. energy: 2.632 local terms energy: -121.647632 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -341.787506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.787506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.787506 (E_RNA) where: Base-Base interactions energy: -229.141 where: short stacking energy: -96.402 Base-Backbone interact. energy: -0.238 local terms energy: -112.408316 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -26.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -353.713556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.713556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.713556 (E_RNA) where: Base-Base interactions energy: -235.454 where: short stacking energy: -100.569 Base-Backbone interact. energy: -0.965 local terms energy: -117.293716 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -27.137 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: 417 Temperature: 1.350000 Total energy: -288.119949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.119949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.119949 (E_RNA) where: Base-Base interactions energy: -186.808 where: short stacking energy: -84.604 Base-Backbone interact. energy: 0.505 local terms energy: -101.816264 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -19.356 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: 418 Temperature: 0.900000 Total energy: -474.217727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.217727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.217727 (E_RNA) where: Base-Base interactions energy: -341.943 where: short stacking energy: -135.063 Base-Backbone interact. energy: -0.005 local terms energy: -132.269843 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -39.533 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: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -474.009626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.009626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.009626 (E_RNA) where: Base-Base interactions energy: -331.761 where: short stacking energy: -138.828 Base-Backbone interact. energy: -0.387 local terms energy: -141.862011 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -467.026583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.026583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.026583 (E_RNA) where: Base-Base interactions energy: -324.325 where: short stacking energy: -138.804 Base-Backbone interact. energy: -0.175 local terms energy: -142.526114 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -458.254021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.254021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.254021 (E_RNA) where: Base-Base interactions energy: -320.851 where: short stacking energy: -135.106 Base-Backbone interact. energy: -0.587 local terms energy: -136.815915 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -19.857 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: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -410.160705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.160705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.160705 (E_RNA) where: Base-Base interactions energy: -287.347 where: short stacking energy: -106.383 Base-Backbone interact. energy: -0.394 local terms energy: -122.419868 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -20.793 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: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -431.709181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.709181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.709181 (E_RNA) where: Base-Base interactions energy: -313.863 where: short stacking energy: -120.355 Base-Backbone interact. energy: -0.204 local terms energy: -117.642293 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -13.894 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: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -362.244553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.244553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.244553 (E_RNA) where: Base-Base interactions energy: -249.610 where: short stacking energy: -104.835 Base-Backbone interact. energy: 1.024 local terms energy: -113.658159 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -21.789 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: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -360.336594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.336594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.336594 (E_RNA) where: Base-Base interactions energy: -240.821 where: short stacking energy: -97.818 Base-Backbone interact. energy: 1.337 local terms energy: -120.851990 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -22.028 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: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -352.471140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.471140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.471140 (E_RNA) where: Base-Base interactions energy: -241.057 where: short stacking energy: -98.487 Base-Backbone interact. energy: -0.099 local terms energy: -111.315211 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -26.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -280.165054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.165054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.165054 (E_RNA) where: Base-Base interactions energy: -178.400 where: short stacking energy: -63.299 Base-Backbone interact. energy: -0.110 local terms energy: -101.655062 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -15.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -474.984391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.984391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.984391 (E_RNA) where: Base-Base interactions energy: -333.117 where: short stacking energy: -137.327 Base-Backbone interact. energy: -0.029 local terms energy: -141.838249 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -41.695 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: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -469.882412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.882412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.882412 (E_RNA) where: Base-Base interactions energy: -338.253 where: short stacking energy: -139.228 Base-Backbone interact. energy: -0.040 local terms energy: -131.589580 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -448.761148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.761148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.761148 (E_RNA) where: Base-Base interactions energy: -318.638 where: short stacking energy: -121.828 Base-Backbone interact. energy: -0.535 local terms energy: -129.588161 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -453.061448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.061448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.061448 (E_RNA) where: Base-Base interactions energy: -323.656 where: short stacking energy: -138.610 Base-Backbone interact. energy: -0.194 local terms energy: -129.211985 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -398.817120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.817120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.817120 (E_RNA) where: Base-Base interactions energy: -282.769 where: short stacking energy: -119.886 Base-Backbone interact. energy: -1.214 local terms energy: -114.833812 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -29.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -440.194389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.194389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.194389 (E_RNA) where: Base-Base interactions energy: -305.178 where: short stacking energy: -121.057 Base-Backbone interact. energy: -0.052 local terms energy: -134.964333 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -355.996551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.996551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.996551 (E_RNA) where: Base-Base interactions energy: -235.398 where: short stacking energy: -102.372 Base-Backbone interact. energy: -0.419 local terms energy: -120.180020 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -27.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -361.355526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.355526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.355526 (E_RNA) where: Base-Base interactions energy: -249.618 where: short stacking energy: -113.876 Base-Backbone interact. energy: -0.148 local terms energy: -111.589390 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -30.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -348.550369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.550369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.550369 (E_RNA) where: Base-Base interactions energy: -229.574 where: short stacking energy: -105.044 Base-Backbone interact. energy: -0.060 local terms energy: -118.916725 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -28.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -277.909782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.909782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.909782 (E_RNA) where: Base-Base interactions energy: -173.555 where: short stacking energy: -89.612 Base-Backbone interact. energy: -0.322 local terms energy: -104.032999 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -18.516 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: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -483.184797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.184797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.184797 (E_RNA) where: Base-Base interactions energy: -345.181 where: short stacking energy: -144.310 Base-Backbone interact. energy: -0.005 local terms energy: -137.998673 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -42.473 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: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -458.741351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.741351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.741351 (E_RNA) where: Base-Base interactions energy: -319.383 where: short stacking energy: -130.692 Base-Backbone interact. energy: -0.664 local terms energy: -138.694329 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -15.959 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: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -462.221469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.221469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.221469 (E_RNA) where: Base-Base interactions energy: -331.163 where: short stacking energy: -132.956 Base-Backbone interact. energy: 0.458 local terms energy: -131.517370 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -16.497 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: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -440.511365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.511365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.511365 (E_RNA) where: Base-Base interactions energy: -322.676 where: short stacking energy: -132.286 Base-Backbone interact. energy: -0.004 local terms energy: -117.831738 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -16.525 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: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -452.898560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.898560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.898560 (E_RNA) where: Base-Base interactions energy: -318.941 where: short stacking energy: -127.846 Base-Backbone interact. energy: -1.042 local terms energy: -132.915770 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -21.944 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: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -409.317369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.317369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.317369 (E_RNA) where: Base-Base interactions energy: -278.397 where: short stacking energy: -111.118 Base-Backbone interact. energy: 0.108 local terms energy: -131.028263 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -34.989 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: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -363.493442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.493442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.493442 (E_RNA) where: Base-Base interactions energy: -240.013 where: short stacking energy: -104.463 Base-Backbone interact. energy: -0.371 local terms energy: -123.109801 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -34.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -329.291387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.291387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.291387 (E_RNA) where: Base-Base interactions energy: -220.517 where: short stacking energy: -87.827 Base-Backbone interact. energy: -0.505 local terms energy: -108.269467 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -350.179015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.179015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.179015 (E_RNA) where: Base-Base interactions energy: -236.569 where: short stacking energy: -99.724 Base-Backbone interact. energy: 0.162 local terms energy: -113.771990 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -24.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -249.892379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.892379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.892379 (E_RNA) where: Base-Base interactions energy: -152.393 where: short stacking energy: -77.168 Base-Backbone interact. energy: -0.116 local terms energy: -97.383673 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -17.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -483.851006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.851006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.851006 (E_RNA) where: Base-Base interactions energy: -337.403 where: short stacking energy: -143.343 Base-Backbone interact. energy: -0.056 local terms energy: -146.391935 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -478.812043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.812043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.812043 (E_RNA) where: Base-Base interactions energy: -333.772 where: short stacking energy: -137.587 Base-Backbone interact. energy: -0.165 local terms energy: -144.874904 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -453.653925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.653925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.653925 (E_RNA) where: Base-Base interactions energy: -310.886 where: short stacking energy: -122.596 Base-Backbone interact. energy: 2.727 local terms energy: -145.495379 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -449.477735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.477735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.477735 (E_RNA) where: Base-Base interactions energy: -320.189 where: short stacking energy: -130.501 Base-Backbone interact. energy: -0.600 local terms energy: -128.688811 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -33.972 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: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -422.652330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.652330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.652330 (E_RNA) where: Base-Base interactions energy: -287.793 where: short stacking energy: -124.490 Base-Backbone interact. energy: -0.100 local terms energy: -134.759437 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -40.049 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: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -404.935177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.935177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.935177 (E_RNA) where: Base-Base interactions energy: -282.882 where: short stacking energy: -117.141 Base-Backbone interact. energy: -0.008 local terms energy: -122.044301 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -15.859 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: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -367.854389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.854389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.854389 (E_RNA) where: Base-Base interactions energy: -254.126 where: short stacking energy: -110.297 Base-Backbone interact. energy: -0.155 local terms energy: -113.573483 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -30.750 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: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -347.408356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.408356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.408356 (E_RNA) where: Base-Base interactions energy: -235.141 where: short stacking energy: -96.057 Base-Backbone interact. energy: -0.018 local terms energy: -112.248862 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -14.388 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: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -318.558286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.558286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.558286 (E_RNA) where: Base-Base interactions energy: -226.663 where: short stacking energy: -91.960 Base-Backbone interact. energy: -0.263 local terms energy: -91.631898 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -23.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -266.998332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.998332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.998332 (E_RNA) where: Base-Base interactions energy: -161.481 where: short stacking energy: -75.062 Base-Backbone interact. energy: -0.194 local terms energy: -105.322874 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -16.627 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: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -477.915084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.915084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.915084 (E_RNA) where: Base-Base interactions energy: -333.872 where: short stacking energy: -141.004 Base-Backbone interact. energy: -0.786 local terms energy: -143.257758 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -474.238747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.238747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.238747 (E_RNA) where: Base-Base interactions energy: -330.615 where: short stacking energy: -134.701 Base-Backbone interact. energy: -0.832 local terms energy: -142.791984 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -38.991 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: 422 Temperature: 1.000000 Total energy: -458.720471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.720471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.720471 (E_RNA) where: Base-Base interactions energy: -314.395 where: short stacking energy: -116.817 Base-Backbone interact. energy: -0.082 local terms energy: -144.243233 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -465.084549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.084549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.084549 (E_RNA) where: Base-Base interactions energy: -330.479 where: short stacking energy: -139.708 Base-Backbone interact. energy: -0.004 local terms energy: -134.602129 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -431.160971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.160971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.160971 (E_RNA) where: Base-Base interactions energy: -307.585 where: short stacking energy: -133.357 Base-Backbone interact. energy: 0.574 local terms energy: -124.149911 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -409.945072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.945072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.945072 (E_RNA) where: Base-Base interactions energy: -284.954 where: short stacking energy: -117.363 Base-Backbone interact. energy: -0.175 local terms energy: -124.815708 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -31.936 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: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -393.662026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.662026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.662026 (E_RNA) where: Base-Base interactions energy: -284.992 where: short stacking energy: -126.771 Base-Backbone interact. energy: -0.929 local terms energy: -107.741031 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -32.807 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: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -351.299673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.299673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.299673 (E_RNA) where: Base-Base interactions energy: -244.616 where: short stacking energy: -103.460 Base-Backbone interact. energy: -0.327 local terms energy: -106.356856 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -5.356 tors. eta vs tors. theta energy: -24.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -322.908614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.908614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.908614 (E_RNA) where: Base-Base interactions energy: -208.451 where: short stacking energy: -81.086 Base-Backbone interact. energy: -0.025 local terms energy: -114.432399 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -19.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -269.930246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.930246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.930246 (E_RNA) where: Base-Base interactions energy: -173.959 where: short stacking energy: -81.868 Base-Backbone interact. energy: -0.332 local terms energy: -95.639082 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -13.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -475.265913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.265913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.265913 (E_RNA) where: Base-Base interactions energy: -336.871 where: short stacking energy: -139.601 Base-Backbone interact. energy: -1.214 local terms energy: -137.180974 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -467.192770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.192770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.192770 (E_RNA) where: Base-Base interactions energy: -320.936 where: short stacking energy: -139.627 Base-Backbone interact. energy: -0.002 local terms energy: -146.254803 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -43.229 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: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -465.638978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.638978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.638978 (E_RNA) where: Base-Base interactions energy: -326.639 where: short stacking energy: -141.009 Base-Backbone interact. energy: -0.173 local terms energy: -138.827337 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -32.599 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: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -447.781811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.781811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.781811 (E_RNA) where: Base-Base interactions energy: -325.010 where: short stacking energy: -127.727 Base-Backbone interact. energy: 0.916 local terms energy: -123.687831 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -39.583 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: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -435.814595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.814595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.814595 (E_RNA) where: Base-Base interactions energy: -303.375 where: short stacking energy: -122.643 Base-Backbone interact. energy: -0.658 local terms energy: -131.781436 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -383.695412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.695412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.695412 (E_RNA) where: Base-Base interactions energy: -257.481 where: short stacking energy: -120.835 Base-Backbone interact. energy: -0.222 local terms energy: -125.992449 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -367.863091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.863091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.863091 (E_RNA) where: Base-Base interactions energy: -249.336 where: short stacking energy: -117.630 Base-Backbone interact. energy: -0.583 local terms energy: -117.944332 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -28.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -346.377967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.377967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.377967 (E_RNA) where: Base-Base interactions energy: -240.980 where: short stacking energy: -103.971 Base-Backbone interact. energy: -0.084 local terms energy: -105.313565 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -25.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -308.606870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.606870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.606870 (E_RNA) where: Base-Base interactions energy: -193.199 where: short stacking energy: -92.741 Base-Backbone interact. energy: 1.498 local terms energy: -116.905773 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -26.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -253.548545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.548545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.548545 (E_RNA) where: Base-Base interactions energy: -151.602 where: short stacking energy: -77.584 Base-Backbone interact. energy: -0.092 local terms energy: -101.853704 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -10.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -469.857433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.857433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.857433 (E_RNA) where: Base-Base interactions energy: -332.294 where: short stacking energy: -138.060 Base-Backbone interact. energy: -0.286 local terms energy: -137.278170 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -22.497 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: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -463.131360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.131360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.131360 (E_RNA) where: Base-Base interactions energy: -320.868 where: short stacking energy: -135.342 Base-Backbone interact. energy: -0.471 local terms energy: -141.791592 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -42.987 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: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -461.625172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.625172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.625172 (E_RNA) where: Base-Base interactions energy: -328.566 where: short stacking energy: -136.393 Base-Backbone interact. energy: -0.173 local terms energy: -132.886779 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -458.154954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.154954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.154954 (E_RNA) where: Base-Base interactions energy: -328.082 where: short stacking energy: -126.606 Base-Backbone interact. energy: -0.163 local terms energy: -129.909952 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -448.203730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.203730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.203730 (E_RNA) where: Base-Base interactions energy: -311.446 where: short stacking energy: -129.841 Base-Backbone interact. energy: -0.102 local terms energy: -136.655235 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -368.931929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.931929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.931929 (E_RNA) where: Base-Base interactions energy: -247.162 where: short stacking energy: -100.801 Base-Backbone interact. energy: -0.112 local terms energy: -121.658042 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -26.498 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: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -373.399393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.399393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.399393 (E_RNA) where: Base-Base interactions energy: -255.776 where: short stacking energy: -115.666 Base-Backbone interact. energy: -0.074 local terms energy: -117.549051 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -17.972 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: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -341.450433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.450433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.450433 (E_RNA) where: Base-Base interactions energy: -234.333 where: short stacking energy: -96.624 Base-Backbone interact. energy: -0.302 local terms energy: -106.814992 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -28.767 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: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -275.463336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.463336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.463336 (E_RNA) where: Base-Base interactions energy: -184.108 where: short stacking energy: -89.155 Base-Backbone interact. energy: -0.524 local terms energy: -90.831091 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -21.569 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: 424 Temperature: 1.350000 Total energy: -256.325638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.325638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.325638 (E_RNA) where: Base-Base interactions energy: -158.382 where: short stacking energy: -75.858 Base-Backbone interact. energy: -0.545 local terms energy: -97.398099 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -12.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -472.308042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.308042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.308042 (E_RNA) where: Base-Base interactions energy: -341.733 where: short stacking energy: -133.723 Base-Backbone interact. energy: -0.261 local terms energy: -130.314127 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -34.624 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: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -476.982574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.982574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.982574 (E_RNA) where: Base-Base interactions energy: -334.389 where: short stacking energy: -130.689 Base-Backbone interact. energy: -0.290 local terms energy: -142.303682 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -16.254 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: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -460.271010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.271010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.271010 (E_RNA) where: Base-Base interactions energy: -324.288 where: short stacking energy: -132.753 Base-Backbone interact. energy: 0.097 local terms energy: -136.079779 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -459.063807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.063807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.063807 (E_RNA) where: Base-Base interactions energy: -313.145 where: short stacking energy: -125.888 Base-Backbone interact. energy: -1.354 local terms energy: -144.564905 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -451.499675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.499675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.499675 (E_RNA) where: Base-Base interactions energy: -311.418 where: short stacking energy: -126.638 Base-Backbone interact. energy: -0.966 local terms energy: -139.115085 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -373.623478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.623478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.623478 (E_RNA) where: Base-Base interactions energy: -247.202 where: short stacking energy: -110.798 Base-Backbone interact. energy: -1.186 local terms energy: -125.235573 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -34.630 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: 425 Temperature: 1.200000 Total energy: -373.273058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.273058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.273058 (E_RNA) where: Base-Base interactions energy: -261.671 where: short stacking energy: -115.079 Base-Backbone interact. energy: -0.391 local terms energy: -111.210654 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -34.655 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: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -350.630415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.630415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.630415 (E_RNA) where: Base-Base interactions energy: -232.840 where: short stacking energy: -97.825 Base-Backbone interact. energy: -0.761 local terms energy: -117.030284 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -26.094 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: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -283.996602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.996602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.996602 (E_RNA) where: Base-Base interactions energy: -174.756 where: short stacking energy: -89.317 Base-Backbone interact. energy: -0.144 local terms energy: -109.096682 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -20.238 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: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -239.995768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.995768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.995768 (E_RNA) where: Base-Base interactions energy: -144.954 where: short stacking energy: -60.647 Base-Backbone interact. energy: -0.353 local terms energy: -94.689593 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -9.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -478.543008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.543008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.543008 (E_RNA) where: Base-Base interactions energy: -325.046 where: short stacking energy: -142.648 Base-Backbone interact. energy: -0.344 local terms energy: -153.153331 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -459.289779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.289779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.289779 (E_RNA) where: Base-Base interactions energy: -319.680 where: short stacking energy: -130.721 Base-Backbone interact. energy: -0.490 local terms energy: -139.119727 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -35.306 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: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -468.217590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.217590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.217590 (E_RNA) where: Base-Base interactions energy: -325.416 where: short stacking energy: -130.330 Base-Backbone interact. energy: -0.099 local terms energy: -142.702854 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -458.104153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.104153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.104153 (E_RNA) where: Base-Base interactions energy: -319.641 where: short stacking energy: -133.868 Base-Backbone interact. energy: -0.813 local terms energy: -137.649982 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -449.406847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.406847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.406847 (E_RNA) where: Base-Base interactions energy: -320.066 where: short stacking energy: -125.798 Base-Backbone interact. energy: -0.007 local terms energy: -129.334762 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -34.240 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: 426 Temperature: 1.150000 Total energy: -373.071489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.071489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.071489 (E_RNA) where: Base-Base interactions energy: -253.205 where: short stacking energy: -119.778 Base-Backbone interact. energy: -0.824 local terms energy: -119.043175 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -15.740 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: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -365.163318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.163318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.163318 (E_RNA) where: Base-Base interactions energy: -252.869 where: short stacking energy: -106.199 Base-Backbone interact. energy: -0.281 local terms energy: -112.013341 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -373.798039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.798039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.798039 (E_RNA) where: Base-Base interactions energy: -258.869 where: short stacking energy: -108.928 Base-Backbone interact. energy: -0.527 local terms energy: -114.401505 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -293.030811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.030811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.030811 (E_RNA) where: Base-Base interactions energy: -182.685 where: short stacking energy: -86.400 Base-Backbone interact. energy: -0.255 local terms energy: -110.091160 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -282.552642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.552642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.552642 (E_RNA) where: Base-Base interactions energy: -190.766 where: short stacking energy: -79.522 Base-Backbone interact. energy: -0.711 local terms energy: -91.075749 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -10.989 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: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -483.865515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.865515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.865515 (E_RNA) where: Base-Base interactions energy: -345.189 where: short stacking energy: -140.258 Base-Backbone interact. energy: 0.333 local terms energy: -139.009617 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -472.267096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.267096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.267096 (E_RNA) where: Base-Base interactions energy: -337.247 where: short stacking energy: -133.993 Base-Backbone interact. energy: -0.485 local terms energy: -134.535355 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -461.786260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.786260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.786260 (E_RNA) where: Base-Base interactions energy: -330.597 where: short stacking energy: -135.263 Base-Backbone interact. energy: -0.617 local terms energy: -130.572346 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -446.130769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.130769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.130769 (E_RNA) where: Base-Base interactions energy: -320.088 where: short stacking energy: -117.480 Base-Backbone interact. energy: -0.029 local terms energy: -126.013760 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -442.218235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.218235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.218235 (E_RNA) where: Base-Base interactions energy: -308.308 where: short stacking energy: -127.573 Base-Backbone interact. energy: -0.843 local terms energy: -133.066907 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -371.912609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.912609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.912609 (E_RNA) where: Base-Base interactions energy: -250.126 where: short stacking energy: -107.872 Base-Backbone interact. energy: -0.107 local terms energy: -121.679770 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -361.860552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.860552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.860552 (E_RNA) where: Base-Base interactions energy: -252.463 where: short stacking energy: -110.037 Base-Backbone interact. energy: -1.375 local terms energy: -108.022197 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -24.110 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: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -367.030338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.030338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.030338 (E_RNA) where: Base-Base interactions energy: -258.427 where: short stacking energy: -104.763 Base-Backbone interact. energy: -0.320 local terms energy: -108.283087 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -28.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -287.446061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.446061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.446061 (E_RNA) where: Base-Base interactions energy: -182.700 where: short stacking energy: -78.231 Base-Backbone interact. energy: -1.198 local terms energy: -103.547663 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -18.266 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: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -266.010917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.010917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.010917 (E_RNA) where: Base-Base interactions energy: -174.157 where: short stacking energy: -78.475 Base-Backbone interact. energy: -0.270 local terms energy: -91.583821 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -9.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -474.303370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.303370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.303370 (E_RNA) where: Base-Base interactions energy: -336.447 where: short stacking energy: -134.853 Base-Backbone interact. energy: -0.157 local terms energy: -137.698846 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -22.820 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: 428 Temperature: 0.950000 Total energy: -454.052284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.052284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.052284 (E_RNA) where: Base-Base interactions energy: -315.965 where: short stacking energy: -133.328 Base-Backbone interact. energy: -0.409 local terms energy: -137.678309 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -464.500270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.500270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.500270 (E_RNA) where: Base-Base interactions energy: -330.431 where: short stacking energy: -145.105 Base-Backbone interact. energy: -0.845 local terms energy: -133.224593 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -452.522072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.522072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.522072 (E_RNA) where: Base-Base interactions energy: -318.610 where: short stacking energy: -136.466 Base-Backbone interact. energy: -0.556 local terms energy: -133.355852 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -24.171 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: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -452.138526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.138526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.138526 (E_RNA) where: Base-Base interactions energy: -317.668 where: short stacking energy: -127.027 Base-Backbone interact. energy: -0.023 local terms energy: -134.447507 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -373.227620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.227620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.227620 (E_RNA) where: Base-Base interactions energy: -256.391 where: short stacking energy: -123.055 Base-Backbone interact. energy: 0.319 local terms energy: -117.155370 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -30.970 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: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -374.485743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.485743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.485743 (E_RNA) where: Base-Base interactions energy: -247.380 where: short stacking energy: -107.557 Base-Backbone interact. energy: -0.076 local terms energy: -127.029919 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -31.878 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: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -353.154057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.154057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.154057 (E_RNA) where: Base-Base interactions energy: -243.509 where: short stacking energy: -100.703 Base-Backbone interact. energy: -0.137 local terms energy: -109.508292 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -28.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -266.139806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.139806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.139806 (E_RNA) where: Base-Base interactions energy: -168.132 where: short stacking energy: -90.470 Base-Backbone interact. energy: 0.730 local terms energy: -98.737479 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -13.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -291.082129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.082129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.082129 (E_RNA) where: Base-Base interactions energy: -198.861 where: short stacking energy: -87.188 Base-Backbone interact. energy: -0.730 local terms energy: -91.491136 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -13.438 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: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -483.508744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.508744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.508744 (E_RNA) where: Base-Base interactions energy: -343.915 where: short stacking energy: -142.332 Base-Backbone interact. energy: -0.167 local terms energy: -139.426915 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -37.866 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: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -464.227715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.227715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.227715 (E_RNA) where: Base-Base interactions energy: -332.454 where: short stacking energy: -140.913 Base-Backbone interact. energy: -0.579 local terms energy: -131.195124 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -15.195 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: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -452.566018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.566018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.566018 (E_RNA) where: Base-Base interactions energy: -317.222 where: short stacking energy: -127.016 Base-Backbone interact. energy: -0.093 local terms energy: -135.251146 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -32.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -455.720510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.720510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.720510 (E_RNA) where: Base-Base interactions energy: -326.319 where: short stacking energy: -136.943 Base-Backbone interact. energy: -1.016 local terms energy: -128.384923 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -430.889415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.889415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.889415 (E_RNA) where: Base-Base interactions energy: -297.953 where: short stacking energy: -117.051 Base-Backbone interact. energy: 0.690 local terms energy: -133.627013 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -19.247 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: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -394.222073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.222073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.222073 (E_RNA) where: Base-Base interactions energy: -261.197 where: short stacking energy: -108.433 Base-Backbone interact. energy: -1.104 local terms energy: -131.921256 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -20.567 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: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -354.046429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.046429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.046429 (E_RNA) where: Base-Base interactions energy: -239.389 where: short stacking energy: -102.157 Base-Backbone interact. energy: -0.109 local terms energy: -114.548387 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -27.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -294.919847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.919847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.919847 (E_RNA) where: Base-Base interactions energy: -194.044 where: short stacking energy: -88.826 Base-Backbone interact. energy: -0.240 local terms energy: -100.635391 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -18.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -323.544160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.544160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.544160 (E_RNA) where: Base-Base interactions energy: -220.287 where: short stacking energy: -88.932 Base-Backbone interact. energy: -0.282 local terms energy: -102.974671 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -23.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -212.110839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.110839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.110839 (E_RNA) where: Base-Base interactions energy: -125.305 where: short stacking energy: -65.855 Base-Backbone interact. energy: -0.032 local terms energy: -86.774114 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -16.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -471.153539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.153539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.153539 (E_RNA) where: Base-Base interactions energy: -331.510 where: short stacking energy: -129.340 Base-Backbone interact. energy: -0.003 local terms energy: -139.640983 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -460.897472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.897472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.897472 (E_RNA) where: Base-Base interactions energy: -319.630 where: short stacking energy: -130.707 Base-Backbone interact. energy: -0.115 local terms energy: -141.152685 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -38.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -451.436334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.436334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.436334 (E_RNA) where: Base-Base interactions energy: -311.753 where: short stacking energy: -126.272 Base-Backbone interact. energy: -0.078 local terms energy: -139.605852 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -38.181 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: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -438.463023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.463023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.463023 (E_RNA) where: Base-Base interactions energy: -303.707 where: short stacking energy: -128.229 Base-Backbone interact. energy: -0.856 local terms energy: -133.900543 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -33.583 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: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -437.682395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.682395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.682395 (E_RNA) where: Base-Base interactions energy: -310.125 where: short stacking energy: -135.591 Base-Backbone interact. energy: -0.075 local terms energy: -127.482009 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -34.756 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: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -358.310650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.310650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.310650 (E_RNA) where: Base-Base interactions energy: -239.063 where: short stacking energy: -108.672 Base-Backbone interact. energy: 0.619 local terms energy: -119.866632 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -25.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -357.321212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.321212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.321212 (E_RNA) where: Base-Base interactions energy: -236.589 where: short stacking energy: -99.502 Base-Backbone interact. energy: -0.945 local terms energy: -119.786304 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -26.002 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: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -299.455856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.455856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.455856 (E_RNA) where: Base-Base interactions energy: -193.962 where: short stacking energy: -84.312 Base-Backbone interact. energy: -0.350 local terms energy: -105.143862 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -21.823 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: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -329.058883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.058883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.058883 (E_RNA) where: Base-Base interactions energy: -229.797 where: short stacking energy: -98.945 Base-Backbone interact. energy: 5.317 local terms energy: -104.579576 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -20.135 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: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -226.221875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.221875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.221875 (E_RNA) where: Base-Base interactions energy: -140.151 where: short stacking energy: -58.159 Base-Backbone interact. energy: -1.324 local terms energy: -84.746557 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -7.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -485.633236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.633236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.633236 (E_RNA) where: Base-Base interactions energy: -331.988 where: short stacking energy: -136.058 Base-Backbone interact. energy: -1.622 local terms energy: -152.022839 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -468.872503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.872503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.872503 (E_RNA) where: Base-Base interactions energy: -319.775 where: short stacking energy: -131.870 Base-Backbone interact. energy: -1.154 local terms energy: -147.943607 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -35.128 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: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -467.564764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.564764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.564764 (E_RNA) where: Base-Base interactions energy: -327.385 where: short stacking energy: -142.317 Base-Backbone interact. energy: -0.991 local terms energy: -139.189155 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -16.948 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: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -416.852888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.852888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.852888 (E_RNA) where: Base-Base interactions energy: -294.374 where: short stacking energy: -116.564 Base-Backbone interact. energy: -0.382 local terms energy: -122.097534 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -32.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -446.513316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.513316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.513316 (E_RNA) where: Base-Base interactions energy: -316.644 where: short stacking energy: -137.138 Base-Backbone interact. energy: -0.402 local terms energy: -129.466951 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -18.082 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: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -367.605597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.605597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.605597 (E_RNA) where: Base-Base interactions energy: -255.100 where: short stacking energy: -115.095 Base-Backbone interact. energy: -0.275 local terms energy: -112.230899 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -366.653314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.653314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.653314 (E_RNA) where: Base-Base interactions energy: -246.763 where: short stacking energy: -110.134 Base-Backbone interact. energy: 1.317 local terms energy: -121.207083 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -27.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -343.529868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.529868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.529868 (E_RNA) where: Base-Base interactions energy: -243.658 where: short stacking energy: -96.507 Base-Backbone interact. energy: 2.670 local terms energy: -102.541709 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -25.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -271.303648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.303648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.303648 (E_RNA) where: Base-Base interactions energy: -158.427 where: short stacking energy: -76.098 Base-Backbone interact. energy: -0.419 local terms energy: -112.457105 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -23.424 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: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -137.462354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.462354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.462354 (E_RNA) where: Base-Base interactions energy: -56.975 where: short stacking energy: -52.294 Base-Backbone interact. energy: 1.135 local terms energy: -81.622706 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -1.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -481.499622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.499622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.499622 (E_RNA) where: Base-Base interactions energy: -343.428 where: short stacking energy: -152.899 Base-Backbone interact. energy: -0.244 local terms energy: -137.827388 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -41.909 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: 432 Temperature: 0.950000 Total energy: -464.400859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.400859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.400859 (E_RNA) where: Base-Base interactions energy: -325.344 where: short stacking energy: -133.465 Base-Backbone interact. energy: -0.103 local terms energy: -138.954597 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -38.669 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: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -463.301919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.301919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.301919 (E_RNA) where: Base-Base interactions energy: -329.541 where: short stacking energy: -144.034 Base-Backbone interact. energy: -0.176 local terms energy: -133.585427 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -38.156 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: 432 Temperature: 1.050000 Total energy: -436.301216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.301216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.301216 (E_RNA) where: Base-Base interactions energy: -304.608 where: short stacking energy: -117.029 Base-Backbone interact. energy: -0.544 local terms energy: -131.149264 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -27.248 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: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -393.317271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.317271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.317271 (E_RNA) where: Base-Base interactions energy: -267.459 where: short stacking energy: -111.042 Base-Backbone interact. energy: -0.164 local terms energy: -125.694340 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -30.058 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: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -443.839259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.839259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.839259 (E_RNA) where: Base-Base interactions energy: -314.734 where: short stacking energy: -135.451 Base-Backbone interact. energy: -0.419 local terms energy: -128.686515 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -377.587013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.587013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.587013 (E_RNA) where: Base-Base interactions energy: -251.726 where: short stacking energy: -116.199 Base-Backbone interact. energy: -0.730 local terms energy: -125.130661 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -33.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -353.199373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.199373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.199373 (E_RNA) where: Base-Base interactions energy: -253.151 where: short stacking energy: -114.633 Base-Backbone interact. energy: -0.449 local terms energy: -99.599367 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -28.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -239.343395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.343395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.343395 (E_RNA) where: Base-Base interactions energy: -146.273 where: short stacking energy: -67.907 Base-Backbone interact. energy: -0.812 local terms energy: -92.258596 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -12.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -132.597759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.597759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.597759 (E_RNA) where: Base-Base interactions energy: -57.613 where: short stacking energy: -52.391 Base-Backbone interact. energy: 2.061 local terms energy: -77.046109 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -12.152 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -0.774 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: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -474.646855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.646855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.646855 (E_RNA) where: Base-Base interactions energy: -339.001 where: short stacking energy: -146.226 Base-Backbone interact. energy: -0.023 local terms energy: -135.622103 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -37.744 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: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -467.295730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.295730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.295730 (E_RNA) where: Base-Base interactions energy: -325.250 where: short stacking energy: -130.851 Base-Backbone interact. energy: -0.492 local terms energy: -141.553867 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -467.674670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.674670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.674670 (E_RNA) where: Base-Base interactions energy: -331.067 where: short stacking energy: -139.365 Base-Backbone interact. energy: -0.097 local terms energy: -136.510675 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -35.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -443.233883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.233883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.233883 (E_RNA) where: Base-Base interactions energy: -311.099 where: short stacking energy: -122.126 Base-Backbone interact. energy: -0.945 local terms energy: -131.189642 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -22.284 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: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -383.606812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.606812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.606812 (E_RNA) where: Base-Base interactions energy: -257.181 where: short stacking energy: -115.348 Base-Backbone interact. energy: -1.662 local terms energy: -124.763127 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -21.639 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: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -428.836761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.836761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.836761 (E_RNA) where: Base-Base interactions energy: -296.043 where: short stacking energy: -121.926 Base-Backbone interact. energy: -0.248 local terms energy: -132.545345 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -36.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -356.503058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.503058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.503058 (E_RNA) where: Base-Base interactions energy: -240.609 where: short stacking energy: -105.053 Base-Backbone interact. energy: -1.219 local terms energy: -114.675468 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -15.348 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: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -345.988880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.988880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.988880 (E_RNA) where: Base-Base interactions energy: -234.561 where: short stacking energy: -104.206 Base-Backbone interact. energy: -0.527 local terms energy: -110.901806 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -26.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -262.386146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.386146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.386146 (E_RNA) where: Base-Base interactions energy: -176.551 where: short stacking energy: -87.376 Base-Backbone interact. energy: -0.167 local terms energy: -85.667236 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -18.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -136.386998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.386998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.386998 (E_RNA) where: Base-Base interactions energy: -55.719 where: short stacking energy: -54.759 Base-Backbone interact. energy: 0.568 local terms energy: -81.235973 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -8.953 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: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -474.475520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.475520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.475520 (E_RNA) where: Base-Base interactions energy: -333.608 where: short stacking energy: -140.897 Base-Backbone interact. energy: 0.127 local terms energy: -140.994602 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -40.340 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: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -469.046482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.046482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.046482 (E_RNA) where: Base-Base interactions energy: -326.109 where: short stacking energy: -135.213 Base-Backbone interact. energy: -0.014 local terms energy: -142.923606 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -20.813 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: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -464.478156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.478156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.478156 (E_RNA) where: Base-Base interactions energy: -320.987 where: short stacking energy: -123.507 Base-Backbone interact. energy: -0.666 local terms energy: -142.825973 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -38.836 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: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -430.998965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.998965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.998965 (E_RNA) where: Base-Base interactions energy: -307.805 where: short stacking energy: -122.139 Base-Backbone interact. energy: -0.937 local terms energy: -122.256143 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -33.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -449.820351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.820351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.820351 (E_RNA) where: Base-Base interactions energy: -314.724 where: short stacking energy: -132.852 Base-Backbone interact. energy: 0.807 local terms energy: -135.902777 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -379.121876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.121876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.121876 (E_RNA) where: Base-Base interactions energy: -267.207 where: short stacking energy: -124.840 Base-Backbone interact. energy: -0.738 local terms energy: -111.176383 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -30.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -364.979616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.979616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.979616 (E_RNA) where: Base-Base interactions energy: -245.799 where: short stacking energy: -113.874 Base-Backbone interact. energy: -0.371 local terms energy: -118.810503 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -31.931 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: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -342.867102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.867102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.867102 (E_RNA) where: Base-Base interactions energy: -237.597 where: short stacking energy: -97.360 Base-Backbone interact. energy: -0.416 local terms energy: -104.854067 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -27.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -171.256564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.256564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.256564 (E_RNA) where: Base-Base interactions energy: -82.572 where: short stacking energy: -55.442 Base-Backbone interact. energy: -0.201 local terms energy: -88.484413 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -4.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -205.006250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.006250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.006250 (E_RNA) where: Base-Base interactions energy: -122.896 where: short stacking energy: -51.633 Base-Backbone interact. energy: -0.220 local terms energy: -81.890501 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -5.955 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: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -474.395492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.395492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.395492 (E_RNA) where: Base-Base interactions energy: -327.452 where: short stacking energy: -136.993 Base-Backbone interact. energy: -0.653 local terms energy: -146.290688 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -39.037 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: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -464.677847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.677847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.677847 (E_RNA) where: Base-Base interactions energy: -324.107 where: short stacking energy: -139.799 Base-Backbone interact. energy: -0.247 local terms energy: -140.323482 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -42.936 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: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -468.734756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.734756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.734756 (E_RNA) where: Base-Base interactions energy: -328.838 where: short stacking energy: -134.102 Base-Backbone interact. energy: -0.273 local terms energy: -139.623374 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -36.994 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: 435 Temperature: 1.050000 Total energy: -442.915465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.915465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.915465 (E_RNA) where: Base-Base interactions energy: -311.097 where: short stacking energy: -130.096 Base-Backbone interact. energy: -0.435 local terms energy: -131.383526 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -450.577205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.577205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.577205 (E_RNA) where: Base-Base interactions energy: -317.116 where: short stacking energy: -130.173 Base-Backbone interact. energy: -0.103 local terms energy: -133.357268 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -381.505796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.505796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.505796 (E_RNA) where: Base-Base interactions energy: -253.959 where: short stacking energy: -119.251 Base-Backbone interact. energy: -0.117 local terms energy: -127.429788 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -29.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -362.777989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.777989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.777989 (E_RNA) where: Base-Base interactions energy: -242.349 where: short stacking energy: -114.522 Base-Backbone interact. energy: -0.321 local terms energy: -120.108338 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -31.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -352.707728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.707728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.707728 (E_RNA) where: Base-Base interactions energy: -240.351 where: short stacking energy: -98.001 Base-Backbone interact. energy: -0.263 local terms energy: -112.093275 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -29.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -158.411103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.411103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.411103 (E_RNA) where: Base-Base interactions energy: -78.798 where: short stacking energy: -47.439 Base-Backbone interact. energy: -0.788 local terms energy: -78.824528 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -14.254 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -5.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -206.678913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.678913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.678913 (E_RNA) where: Base-Base interactions energy: -121.350 where: short stacking energy: -61.526 Base-Backbone interact. energy: -0.893 local terms energy: -84.436111 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -12.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -484.188013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.188013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.188013 (E_RNA) where: Base-Base interactions energy: -339.770 where: short stacking energy: -143.290 Base-Backbone interact. energy: -0.049 local terms energy: -144.369399 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -18.056 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: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -470.476115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.476115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.476115 (E_RNA) where: Base-Base interactions energy: -324.326 where: short stacking energy: -141.976 Base-Backbone interact. energy: -0.068 local terms energy: -146.082639 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -468.057963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.057963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.057963 (E_RNA) where: Base-Base interactions energy: -323.437 where: short stacking energy: -141.330 Base-Backbone interact. energy: -0.087 local terms energy: -144.533621 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -43.431 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: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -436.982918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.982918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.982918 (E_RNA) where: Base-Base interactions energy: -310.235 where: short stacking energy: -131.061 Base-Backbone interact. energy: -0.435 local terms energy: -126.312250 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -425.078361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.078361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.078361 (E_RNA) where: Base-Base interactions energy: -296.565 where: short stacking energy: -127.354 Base-Backbone interact. energy: -0.707 local terms energy: -127.806156 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -34.649 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: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -365.242695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.242695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.242695 (E_RNA) where: Base-Base interactions energy: -246.936 where: short stacking energy: -102.948 Base-Backbone interact. energy: -0.054 local terms energy: -118.252512 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -31.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -365.256510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.256510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.256510 (E_RNA) where: Base-Base interactions energy: -255.858 where: short stacking energy: -115.745 Base-Backbone interact. energy: -0.418 local terms energy: -108.980664 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -29.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -358.601966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.601966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.601966 (E_RNA) where: Base-Base interactions energy: -252.613 where: short stacking energy: -108.876 Base-Backbone interact. energy: -0.093 local terms energy: -105.895633 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -27.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -254.601018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.601018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.601018 (E_RNA) where: Base-Base interactions energy: -154.769 where: short stacking energy: -80.675 Base-Backbone interact. energy: 1.988 local terms energy: -101.819764 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -13.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -144.285833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.285833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.285833 (E_RNA) where: Base-Base interactions energy: -74.075 where: short stacking energy: -50.028 Base-Backbone interact. energy: -1.437 local terms energy: -68.773217 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -4.482 tors. eta vs tors. theta energy: -9.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -482.107603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.107603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.107603 (E_RNA) where: Base-Base interactions energy: -347.670 where: short stacking energy: -141.389 Base-Backbone interact. energy: 0.084 local terms energy: -134.521800 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -467.999315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.999315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.999315 (E_RNA) where: Base-Base interactions energy: -325.879 where: short stacking energy: -133.142 Base-Backbone interact. energy: 0.672 local terms energy: -142.792400 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -469.775642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.775642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.775642 (E_RNA) where: Base-Base interactions energy: -336.288 where: short stacking energy: -139.295 Base-Backbone interact. energy: -0.503 local terms energy: -132.984642 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -15.852 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: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -455.959780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.959780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.959780 (E_RNA) where: Base-Base interactions energy: -330.884 where: short stacking energy: -133.987 Base-Backbone interact. energy: -0.192 local terms energy: -124.883169 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -38.492 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: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -423.948587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.948587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.948587 (E_RNA) where: Base-Base interactions energy: -308.160 where: short stacking energy: -123.823 Base-Backbone interact. energy: -1.153 local terms energy: -114.635523 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -30.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -365.975875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.975875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.975875 (E_RNA) where: Base-Base interactions energy: -248.562 where: short stacking energy: -114.948 Base-Backbone interact. energy: 0.056 local terms energy: -117.469942 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -15.138 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: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -363.496229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.496229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.496229 (E_RNA) where: Base-Base interactions energy: -247.049 where: short stacking energy: -103.762 Base-Backbone interact. energy: -0.250 local terms energy: -116.197114 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -22.832 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: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -362.955119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.955119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.955119 (E_RNA) where: Base-Base interactions energy: -241.037 where: short stacking energy: -103.879 Base-Backbone interact. energy: -0.820 local terms energy: -121.097416 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -30.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -286.244375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.244375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.244375 (E_RNA) where: Base-Base interactions energy: -180.984 where: short stacking energy: -83.037 Base-Backbone interact. energy: -1.387 local terms energy: -103.873093 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -17.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -134.035670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.035670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.035670 (E_RNA) where: Base-Base interactions energy: -49.829 where: short stacking energy: -47.341 Base-Backbone interact. energy: -0.210 local terms energy: -83.997257 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -0.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -481.847371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.847371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.847371 (E_RNA) where: Base-Base interactions energy: -338.180 where: short stacking energy: -138.241 Base-Backbone interact. energy: -0.002 local terms energy: -143.665726 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -479.753864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.753864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.753864 (E_RNA) where: Base-Base interactions energy: -340.507 where: short stacking energy: -139.606 Base-Backbone interact. energy: -0.004 local terms energy: -139.243486 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -461.117786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.117786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.117786 (E_RNA) where: Base-Base interactions energy: -327.457 where: short stacking energy: -142.167 Base-Backbone interact. energy: -0.635 local terms energy: -133.025559 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -458.875516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.875516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.875516 (E_RNA) where: Base-Base interactions energy: -317.924 where: short stacking energy: -128.753 Base-Backbone interact. energy: -0.463 local terms energy: -140.489347 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -40.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -450.687705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.687705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.687705 (E_RNA) where: Base-Base interactions energy: -321.384 where: short stacking energy: -131.614 Base-Backbone interact. energy: -0.250 local terms energy: -129.053486 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -15.508 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: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -366.312540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.312540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.312540 (E_RNA) where: Base-Base interactions energy: -242.770 where: short stacking energy: -103.689 Base-Backbone interact. energy: -0.254 local terms energy: -123.287723 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -29.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -370.384574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.384574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.384574 (E_RNA) where: Base-Base interactions energy: -257.146 where: short stacking energy: -99.330 Base-Backbone interact. energy: 0.771 local terms energy: -114.009979 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -32.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -343.293443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.293443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.293443 (E_RNA) where: Base-Base interactions energy: -235.398 where: short stacking energy: -111.069 Base-Backbone interact. energy: -0.926 local terms energy: -106.969287 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -28.746 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: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -284.089891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.089891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.089891 (E_RNA) where: Base-Base interactions energy: -183.959 where: short stacking energy: -87.031 Base-Backbone interact. energy: -0.366 local terms energy: -99.764563 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -16.881 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: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -142.178347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.178347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.178347 (E_RNA) where: Base-Base interactions energy: -53.064 where: short stacking energy: -53.164 Base-Backbone interact. energy: -0.337 local terms energy: -88.777150 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -13.378 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: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -491.390248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.390248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.390248 (E_RNA) where: Base-Base interactions energy: -345.306 where: short stacking energy: -142.095 Base-Backbone interact. energy: -0.018 local terms energy: -146.066427 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -464.836233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.836233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.836233 (E_RNA) where: Base-Base interactions energy: -332.098 where: short stacking energy: -130.243 Base-Backbone interact. energy: -0.736 local terms energy: -132.002040 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -471.619685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.619685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.619685 (E_RNA) where: Base-Base interactions energy: -333.774 where: short stacking energy: -135.340 Base-Backbone interact. energy: -0.016 local terms energy: -137.829178 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -40.819 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: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -446.012798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.012798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.012798 (E_RNA) where: Base-Base interactions energy: -321.502 where: short stacking energy: -124.646 Base-Backbone interact. energy: -1.028 local terms energy: -123.483163 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -443.937997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.937997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.937997 (E_RNA) where: Base-Base interactions energy: -314.179 where: short stacking energy: -122.921 Base-Backbone interact. energy: -0.725 local terms energy: -129.033780 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -20.228 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: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -374.963897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.963897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.963897 (E_RNA) where: Base-Base interactions energy: -254.309 where: short stacking energy: -107.436 Base-Backbone interact. energy: -0.640 local terms energy: -120.014783 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -20.849 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: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -392.326118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.326118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.326118 (E_RNA) where: Base-Base interactions energy: -282.917 where: short stacking energy: -119.057 Base-Backbone interact. energy: 0.358 local terms energy: -109.766685 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -24.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -289.161351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.161351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.161351 (E_RNA) where: Base-Base interactions energy: -189.543 where: short stacking energy: -90.513 Base-Backbone interact. energy: 0.120 local terms energy: -99.737510 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -15.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -326.018101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.018101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.018101 (E_RNA) where: Base-Base interactions energy: -238.106 where: short stacking energy: -105.168 Base-Backbone interact. energy: 0.512 local terms energy: -88.424272 where: bonds (distance) C4'-P energy: -12.054 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -26.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -149.568084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.568084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.568084 (E_RNA) where: Base-Base interactions energy: -61.805 where: short stacking energy: -59.485 Base-Backbone interact. energy: 0.040 local terms energy: -87.802691 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -10.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -484.155248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.155248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.155248 (E_RNA) where: Base-Base interactions energy: -341.880 where: short stacking energy: -135.809 Base-Backbone interact. energy: 0.198 local terms energy: -142.472805 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -38.953 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: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -464.956848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.956848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.956848 (E_RNA) where: Base-Base interactions energy: -327.415 where: short stacking energy: -137.866 Base-Backbone interact. energy: -0.613 local terms energy: -136.929281 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -37.338 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: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -465.378721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.378721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.378721 (E_RNA) where: Base-Base interactions energy: -322.133 where: short stacking energy: -134.305 Base-Backbone interact. energy: -0.630 local terms energy: -142.615909 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -437.573322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.573322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.573322 (E_RNA) where: Base-Base interactions energy: -314.246 where: short stacking energy: -125.374 Base-Backbone interact. energy: -0.169 local terms energy: -123.159134 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -438.262800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.262800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.262800 (E_RNA) where: Base-Base interactions energy: -306.805 where: short stacking energy: -126.311 Base-Backbone interact. energy: -0.393 local terms energy: -131.064701 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -20.611 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: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -372.625161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.625161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.625161 (E_RNA) where: Base-Base interactions energy: -256.805 where: short stacking energy: -119.448 Base-Backbone interact. energy: -0.196 local terms energy: -115.623313 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -27.588 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: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -380.730201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.730201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.730201 (E_RNA) where: Base-Base interactions energy: -265.056 where: short stacking energy: -108.277 Base-Backbone interact. energy: -0.423 local terms energy: -115.251068 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -22.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -278.566354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.566354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.566354 (E_RNA) where: Base-Base interactions energy: -175.140 where: short stacking energy: -71.573 Base-Backbone interact. energy: -1.191 local terms energy: -102.235189 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -19.503 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: 440 Temperature: 1.300000 Total energy: -348.424488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.424488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.424488 (E_RNA) where: Base-Base interactions energy: -228.360 where: short stacking energy: -96.795 Base-Backbone interact. energy: -0.216 local terms energy: -119.848636 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -29.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -141.427350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.427350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.427350 (E_RNA) where: Base-Base interactions energy: -67.841 where: short stacking energy: -48.180 Base-Backbone interact. energy: -0.203 local terms energy: -73.383038 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -5.120 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: 441 Temperature: 0.900000 Total energy: -488.097242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.097242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.097242 (E_RNA) where: Base-Base interactions energy: -342.224 where: short stacking energy: -145.642 Base-Backbone interact. energy: -0.023 local terms energy: -145.849763 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -40.766 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: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -469.625144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.625144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.625144 (E_RNA) where: Base-Base interactions energy: -329.866 where: short stacking energy: -128.352 Base-Backbone interact. energy: -0.003 local terms energy: -139.755885 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -463.333585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.333585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.333585 (E_RNA) where: Base-Base interactions energy: -324.167 where: short stacking energy: -139.515 Base-Backbone interact. energy: -0.576 local terms energy: -138.590637 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -40.103 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: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -441.210518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.210518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.210518 (E_RNA) where: Base-Base interactions energy: -305.349 where: short stacking energy: -109.358 Base-Backbone interact. energy: -0.269 local terms energy: -135.591717 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -32.955 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: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -438.077169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.077169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.077169 (E_RNA) where: Base-Base interactions energy: -312.815 where: short stacking energy: -129.117 Base-Backbone interact. energy: 0.103 local terms energy: -125.364945 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -383.637098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.637098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.637098 (E_RNA) where: Base-Base interactions energy: -262.148 where: short stacking energy: -112.383 Base-Backbone interact. energy: -1.060 local terms energy: -120.428893 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -364.128723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.128723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.128723 (E_RNA) where: Base-Base interactions energy: -248.214 where: short stacking energy: -111.270 Base-Backbone interact. energy: -0.009 local terms energy: -115.906466 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -25.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -354.564833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.564833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.564833 (E_RNA) where: Base-Base interactions energy: -245.121 where: short stacking energy: -106.146 Base-Backbone interact. energy: 0.586 local terms energy: -110.029955 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -28.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -284.199257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.199257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.199257 (E_RNA) where: Base-Base interactions energy: -178.491 where: short stacking energy: -79.539 Base-Backbone interact. energy: -0.369 local terms energy: -105.339064 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -20.107 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: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -126.663008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.663008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.663008 (E_RNA) where: Base-Base interactions energy: -46.922 where: short stacking energy: -44.596 Base-Backbone interact. energy: -0.682 local terms energy: -79.059237 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: 0.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -473.915174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.915174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.915174 (E_RNA) where: Base-Base interactions energy: -333.662 where: short stacking energy: -140.246 Base-Backbone interact. energy: -1.694 local terms energy: -138.558561 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -464.845696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.845696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.845696 (E_RNA) where: Base-Base interactions energy: -323.467 where: short stacking energy: -136.068 Base-Backbone interact. energy: -0.326 local terms energy: -141.053158 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -458.292453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.292453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.292453 (E_RNA) where: Base-Base interactions energy: -321.330 where: short stacking energy: -128.180 Base-Backbone interact. energy: -0.678 local terms energy: -136.285029 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -37.757 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: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -448.795104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.795104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.795104 (E_RNA) where: Base-Base interactions energy: -314.441 where: short stacking energy: -127.109 Base-Backbone interact. energy: 2.091 local terms energy: -136.444726 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -439.217746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.217746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.217746 (E_RNA) where: Base-Base interactions energy: -311.977 where: short stacking energy: -134.778 Base-Backbone interact. energy: -0.037 local terms energy: -127.203834 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -32.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -395.912451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.912451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.912451 (E_RNA) where: Base-Base interactions energy: -281.752 where: short stacking energy: -112.759 Base-Backbone interact. energy: -0.300 local terms energy: -113.860756 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -25.518 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: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -359.088146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.088146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.088146 (E_RNA) where: Base-Base interactions energy: -245.180 where: short stacking energy: -107.390 Base-Backbone interact. energy: -0.187 local terms energy: -113.721186 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -28.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -385.074926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.074926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.074926 (E_RNA) where: Base-Base interactions energy: -263.906 where: short stacking energy: -109.918 Base-Backbone interact. energy: -0.657 local terms energy: -120.512223 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -30.712 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: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -261.549335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.549335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.549335 (E_RNA) where: Base-Base interactions energy: -156.050 where: short stacking energy: -81.292 Base-Backbone interact. energy: -0.394 local terms energy: -105.105091 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -18.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -169.949188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.949188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.949188 (E_RNA) where: Base-Base interactions energy: -85.778 where: short stacking energy: -36.763 Base-Backbone interact. energy: -0.310 local terms energy: -83.861827 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -0.784 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: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -484.966768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.966768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.966768 (E_RNA) where: Base-Base interactions energy: -349.742 where: short stacking energy: -140.086 Base-Backbone interact. energy: -0.126 local terms energy: -135.098365 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -39.539 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: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -460.850619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.850619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.850619 (E_RNA) where: Base-Base interactions energy: -327.977 where: short stacking energy: -131.905 Base-Backbone interact. energy: -1.643 local terms energy: -131.230328 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -457.821699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.821699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.821699 (E_RNA) where: Base-Base interactions energy: -330.444 where: short stacking energy: -133.835 Base-Backbone interact. energy: -0.300 local terms energy: -127.077309 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -38.648 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: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -448.473076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.473076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.473076 (E_RNA) where: Base-Base interactions energy: -321.846 where: short stacking energy: -122.597 Base-Backbone interact. energy: -0.183 local terms energy: -126.444151 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -18.908 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: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -430.598324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.598324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.598324 (E_RNA) where: Base-Base interactions energy: -298.848 where: short stacking energy: -121.617 Base-Backbone interact. energy: -0.189 local terms energy: -131.561507 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -30.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -358.260287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.260287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.260287 (E_RNA) where: Base-Base interactions energy: -245.695 where: short stacking energy: -115.696 Base-Backbone interact. energy: -0.173 local terms energy: -112.391616 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -28.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -403.944976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.944976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.944976 (E_RNA) where: Base-Base interactions energy: -283.660 where: short stacking energy: -104.791 Base-Backbone interact. energy: -0.259 local terms energy: -120.026137 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -28.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -393.528339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.528339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.528339 (E_RNA) where: Base-Base interactions energy: -264.554 where: short stacking energy: -122.586 Base-Backbone interact. energy: -0.082 local terms energy: -128.892407 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -34.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -264.102201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.102201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.102201 (E_RNA) where: Base-Base interactions energy: -160.163 where: short stacking energy: -85.513 Base-Backbone interact. energy: -0.698 local terms energy: -103.241090 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -22.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -163.870833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.870833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.870833 (E_RNA) where: Base-Base interactions energy: -82.979 where: short stacking energy: -44.695 Base-Backbone interact. energy: -1.111 local terms energy: -79.781142 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -0.294 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: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -481.261858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.261858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.261858 (E_RNA) where: Base-Base interactions energy: -339.681 where: short stacking energy: -147.757 Base-Backbone interact. energy: -0.085 local terms energy: -141.495352 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -40.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -457.921630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.921630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.921630 (E_RNA) where: Base-Base interactions energy: -321.663 where: short stacking energy: -131.886 Base-Backbone interact. energy: -0.279 local terms energy: -135.979624 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -453.260304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.260304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.260304 (E_RNA) where: Base-Base interactions energy: -320.953 where: short stacking energy: -128.719 Base-Backbone interact. energy: -0.073 local terms energy: -132.234671 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -19.216 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: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -451.235259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.235259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.235259 (E_RNA) where: Base-Base interactions energy: -313.394 where: short stacking energy: -127.929 Base-Backbone interact. energy: -0.118 local terms energy: -137.723422 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -37.082 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: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -448.429154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.429154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.429154 (E_RNA) where: Base-Base interactions energy: -324.102 where: short stacking energy: -131.693 Base-Backbone interact. energy: -0.304 local terms energy: -124.022998 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -14.827 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: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -404.130067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.130067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.130067 (E_RNA) where: Base-Base interactions energy: -272.586 where: short stacking energy: -120.141 Base-Backbone interact. energy: 0.667 local terms energy: -132.210352 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -403.357076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.357076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.357076 (E_RNA) where: Base-Base interactions energy: -279.320 where: short stacking energy: -127.458 Base-Backbone interact. energy: 0.032 local terms energy: -124.068884 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -30.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -360.698206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.698206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.698206 (E_RNA) where: Base-Base interactions energy: -248.288 where: short stacking energy: -117.414 Base-Backbone interact. energy: -0.215 local terms energy: -112.195258 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -271.114370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.114370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.114370 (E_RNA) where: Base-Base interactions energy: -174.538 where: short stacking energy: -97.863 Base-Backbone interact. energy: -0.177 local terms energy: -96.399814 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -24.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -131.312532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.312532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.312532 (E_RNA) where: Base-Base interactions energy: -37.670 where: short stacking energy: -35.938 Base-Backbone interact. energy: -3.648 local terms energy: -89.994098 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: 1.239 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: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -484.879829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.879829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.879829 (E_RNA) where: Base-Base interactions energy: -348.900 where: short stacking energy: -144.722 Base-Backbone interact. energy: -0.317 local terms energy: -135.662661 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -460.441852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.441852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.441852 (E_RNA) where: Base-Base interactions energy: -319.004 where: short stacking energy: -135.392 Base-Backbone interact. energy: -0.562 local terms energy: -140.875738 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -37.419 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: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -450.640853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.640853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.640853 (E_RNA) where: Base-Base interactions energy: -320.408 where: short stacking energy: -123.912 Base-Backbone interact. energy: -0.434 local terms energy: -129.798423 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -17.367 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: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -461.326152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.326152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.326152 (E_RNA) where: Base-Base interactions energy: -327.042 where: short stacking energy: -132.766 Base-Backbone interact. energy: -0.590 local terms energy: -133.693688 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -440.862869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.862869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.862869 (E_RNA) where: Base-Base interactions energy: -312.387 where: short stacking energy: -124.451 Base-Backbone interact. energy: -0.289 local terms energy: -128.186488 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -33.433 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: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -395.858976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.858976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.858976 (E_RNA) where: Base-Base interactions energy: -267.580 where: short stacking energy: -115.394 Base-Backbone interact. energy: -0.093 local terms energy: -128.186492 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -32.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -376.818036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.818036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.818036 (E_RNA) where: Base-Base interactions energy: -244.129 where: short stacking energy: -119.265 Base-Backbone interact. energy: -0.810 local terms energy: -131.879154 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -357.174954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.174954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.174954 (E_RNA) where: Base-Base interactions energy: -241.749 where: short stacking energy: -102.089 Base-Backbone interact. energy: -1.644 local terms energy: -113.781916 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -24.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -246.997403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.997403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.997403 (E_RNA) where: Base-Base interactions energy: -154.495 where: short stacking energy: -75.628 Base-Backbone interact. energy: -0.552 local terms energy: -91.950253 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -13.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -132.270884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.270884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.270884 (E_RNA) where: Base-Base interactions energy: -56.625 where: short stacking energy: -46.379 Base-Backbone interact. energy: -0.279 local terms energy: -75.367000 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -2.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -477.604265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.604265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.604265 (E_RNA) where: Base-Base interactions energy: -346.550 where: short stacking energy: -143.756 Base-Backbone interact. energy: -0.613 local terms energy: -130.440771 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -455.631730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.631730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.631730 (E_RNA) where: Base-Base interactions energy: -320.203 where: short stacking energy: -131.769 Base-Backbone interact. energy: -0.398 local terms energy: -135.031165 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -18.867 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: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -460.761714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.761714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.761714 (E_RNA) where: Base-Base interactions energy: -323.852 where: short stacking energy: -136.619 Base-Backbone interact. energy: -1.497 local terms energy: -135.412544 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -23.267 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: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -456.343557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.343557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.343557 (E_RNA) where: Base-Base interactions energy: -316.899 where: short stacking energy: -124.437 Base-Backbone interact. energy: -0.688 local terms energy: -138.756802 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -37.874 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: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -437.599190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.599190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.599190 (E_RNA) where: Base-Base interactions energy: -312.487 where: short stacking energy: -126.442 Base-Backbone interact. energy: -0.098 local terms energy: -125.014789 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -396.743960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.743960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.743960 (E_RNA) where: Base-Base interactions energy: -285.284 where: short stacking energy: -120.681 Base-Backbone interact. energy: -0.207 local terms energy: -111.253662 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -15.172 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: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -370.120353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.120353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.120353 (E_RNA) where: Base-Base interactions energy: -254.647 where: short stacking energy: -112.575 Base-Backbone interact. energy: 0.822 local terms energy: -116.295349 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -5.970 tors. eta vs tors. theta energy: -26.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -364.249825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.249825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.249825 (E_RNA) where: Base-Base interactions energy: -253.320 where: short stacking energy: -108.120 Base-Backbone interact. energy: 0.710 local terms energy: -111.640203 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -30.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -254.113049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.113049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.113049 (E_RNA) where: Base-Base interactions energy: -152.634 where: short stacking energy: -75.660 Base-Backbone interact. energy: 2.985 local terms energy: -104.464288 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -12.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -145.527658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.527658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.527658 (E_RNA) where: Base-Base interactions energy: -55.888 where: short stacking energy: -55.888 Base-Backbone interact. energy: -0.207 local terms energy: -89.432570 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -13.253 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: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -470.884776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.884776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.884776 (E_RNA) where: Base-Base interactions energy: -330.401 where: short stacking energy: -133.952 Base-Backbone interact. energy: -0.087 local terms energy: -140.395936 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -42.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -464.264065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.264065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.264065 (E_RNA) where: Base-Base interactions energy: -339.336 where: short stacking energy: -136.463 Base-Backbone interact. energy: -1.492 local terms energy: -123.435696 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -13.319 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: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -455.223461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.223461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.223461 (E_RNA) where: Base-Base interactions energy: -326.318 where: short stacking energy: -135.400 Base-Backbone interact. energy: -1.627 local terms energy: -127.278735 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -34.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -464.258768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.258768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.258768 (E_RNA) where: Base-Base interactions energy: -330.771 where: short stacking energy: -139.914 Base-Backbone interact. energy: -0.378 local terms energy: -133.109526 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -17.598 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: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -455.529744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.529744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.529744 (E_RNA) where: Base-Base interactions energy: -315.977 where: short stacking energy: -127.230 Base-Backbone interact. energy: -0.011 local terms energy: -139.542104 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -40.417 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: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -412.138532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.138532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.138532 (E_RNA) where: Base-Base interactions energy: -294.881 where: short stacking energy: -119.954 Base-Backbone interact. energy: 0.068 local terms energy: -117.325587 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -15.856 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: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -369.459865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.459865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.459865 (E_RNA) where: Base-Base interactions energy: -249.621 where: short stacking energy: -114.551 Base-Backbone interact. energy: -0.443 local terms energy: -119.396008 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -26.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -358.887590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.887590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.887590 (E_RNA) where: Base-Base interactions energy: -239.113 where: short stacking energy: -105.888 Base-Backbone interact. energy: -0.448 local terms energy: -119.326431 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -32.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -250.129618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.129618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.129618 (E_RNA) where: Base-Base interactions energy: -148.518 where: short stacking energy: -77.862 Base-Backbone interact. energy: -0.909 local terms energy: -100.702616 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -12.024 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: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -136.959348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.959348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.959348 (E_RNA) where: Base-Base interactions energy: -58.389 where: short stacking energy: -49.598 Base-Backbone interact. energy: -0.270 local terms energy: -78.299907 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -4.480 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: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -466.090807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.090807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.090807 (E_RNA) where: Base-Base interactions energy: -324.823 where: short stacking energy: -134.104 Base-Backbone interact. energy: -0.662 local terms energy: -140.605085 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -474.293708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.293708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.293708 (E_RNA) where: Base-Base interactions energy: -330.284 where: short stacking energy: -143.887 Base-Backbone interact. energy: -0.716 local terms energy: -143.293301 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -39.589 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: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -463.910282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.910282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.910282 (E_RNA) where: Base-Base interactions energy: -327.289 where: short stacking energy: -129.205 Base-Backbone interact. energy: -1.517 local terms energy: -135.104270 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -21.044 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: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -448.581049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.581049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.581049 (E_RNA) where: Base-Base interactions energy: -315.937 where: short stacking energy: -138.248 Base-Backbone interact. energy: -0.087 local terms energy: -132.557501 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -436.948938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.948938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.948938 (E_RNA) where: Base-Base interactions energy: -317.385 where: short stacking energy: -127.190 Base-Backbone interact. energy: -0.025 local terms energy: -119.538700 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -33.554 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: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -401.414199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.414199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.414199 (E_RNA) where: Base-Base interactions energy: -282.152 where: short stacking energy: -125.439 Base-Backbone interact. energy: -0.405 local terms energy: -118.856908 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -16.372 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: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -391.694329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.694329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.694329 (E_RNA) where: Base-Base interactions energy: -274.313 where: short stacking energy: -114.448 Base-Backbone interact. energy: -1.222 local terms energy: -116.159589 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -33.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -387.502273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.502273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.502273 (E_RNA) where: Base-Base interactions energy: -271.420 where: short stacking energy: -116.647 Base-Backbone interact. energy: 0.836 local terms energy: -116.917809 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -260.455701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.455701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.455701 (E_RNA) where: Base-Base interactions energy: -167.334 where: short stacking energy: -74.575 Base-Backbone interact. energy: 0.398 local terms energy: -93.519497 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -15.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -134.091332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.091332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.091332 (E_RNA) where: Base-Base interactions energy: -54.127 where: short stacking energy: -46.204 Base-Backbone interact. energy: -0.658 local terms energy: -79.305948 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: 0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -471.238433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.238433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.238433 (E_RNA) where: Base-Base interactions energy: -327.377 where: short stacking energy: -134.111 Base-Backbone interact. energy: -0.152 local terms energy: -143.709180 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -466.284411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.284411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.284411 (E_RNA) where: Base-Base interactions energy: -332.185 where: short stacking energy: -134.650 Base-Backbone interact. energy: -0.415 local terms energy: -133.684756 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -465.188931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.188931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.188931 (E_RNA) where: Base-Base interactions energy: -326.696 where: short stacking energy: -129.726 Base-Backbone interact. energy: -0.061 local terms energy: -138.432099 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -435.040816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.040816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.040816 (E_RNA) where: Base-Base interactions energy: -311.934 where: short stacking energy: -127.904 Base-Backbone interact. energy: -0.889 local terms energy: -122.216891 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -28.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -435.744320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.744320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.744320 (E_RNA) where: Base-Base interactions energy: -307.881 where: short stacking energy: -119.665 Base-Backbone interact. energy: -0.677 local terms energy: -127.186541 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -19.193 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: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -377.016738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.016738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.016738 (E_RNA) where: Base-Base interactions energy: -258.440 where: short stacking energy: -104.309 Base-Backbone interact. energy: -0.202 local terms energy: -118.374540 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -28.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -363.079741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.079741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.079741 (E_RNA) where: Base-Base interactions energy: -261.063 where: short stacking energy: -114.603 Base-Backbone interact. energy: -0.211 local terms energy: -101.805462 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -24.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -385.641019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.641019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.641019 (E_RNA) where: Base-Base interactions energy: -267.312 where: short stacking energy: -114.251 Base-Backbone interact. energy: -0.290 local terms energy: -118.038719 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -17.065 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: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -253.834225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.834225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.834225 (E_RNA) where: Base-Base interactions energy: -163.370 where: short stacking energy: -75.192 Base-Backbone interact. energy: -0.792 local terms energy: -89.671681 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -14.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -128.678863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.678863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.678863 (E_RNA) where: Base-Base interactions energy: -52.343 where: short stacking energy: -48.605 Base-Backbone interact. energy: -0.081 local terms energy: -76.255170 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: 3.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -482.760375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.760375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.760375 (E_RNA) where: Base-Base interactions energy: -334.349 where: short stacking energy: -142.040 Base-Backbone interact. energy: -0.248 local terms energy: -148.163225 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -479.701877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.701877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.701877 (E_RNA) where: Base-Base interactions energy: -337.576 where: short stacking energy: -145.717 Base-Backbone interact. energy: -0.491 local terms energy: -141.634845 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -460.071250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.071250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.071250 (E_RNA) where: Base-Base interactions energy: -318.161 where: short stacking energy: -132.285 Base-Backbone interact. energy: -0.106 local terms energy: -141.804710 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -21.627 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: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -462.086670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.086670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.086670 (E_RNA) where: Base-Base interactions energy: -335.873 where: short stacking energy: -148.442 Base-Backbone interact. energy: -0.003 local terms energy: -126.210700 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -443.350434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.350434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.350434 (E_RNA) where: Base-Base interactions energy: -318.573 where: short stacking energy: -131.599 Base-Backbone interact. energy: -0.084 local terms energy: -124.693748 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -364.084954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.084954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.084954 (E_RNA) where: Base-Base interactions energy: -235.528 where: short stacking energy: -110.706 Base-Backbone interact. energy: -0.545 local terms energy: -128.011755 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -20.069 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: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -366.414330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.414330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.414330 (E_RNA) where: Base-Base interactions energy: -242.058 where: short stacking energy: -116.795 Base-Backbone interact. energy: 0.548 local terms energy: -124.904005 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -27.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -357.132503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.132503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.132503 (E_RNA) where: Base-Base interactions energy: -234.464 where: short stacking energy: -102.993 Base-Backbone interact. energy: -0.112 local terms energy: -122.557310 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -23.146 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: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -270.580596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.580596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.580596 (E_RNA) where: Base-Base interactions energy: -175.250 where: short stacking energy: -83.263 Base-Backbone interact. energy: 4.897 local terms energy: -100.227050 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -18.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -131.919216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.919216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.919216 (E_RNA) where: Base-Base interactions energy: -64.453 where: short stacking energy: -58.566 Base-Backbone interact. energy: -0.368 local terms energy: -67.098684 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -7.661 tors. eta vs tors. theta energy: -4.316 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: 451 Temperature: 0.900000 Total energy: -471.678691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.678691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.678691 (E_RNA) where: Base-Base interactions energy: -325.163 where: short stacking energy: -134.184 Base-Backbone interact. energy: -0.387 local terms energy: -146.128983 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -478.211385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.211385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.211385 (E_RNA) where: Base-Base interactions energy: -337.874 where: short stacking energy: -139.132 Base-Backbone interact. energy: 0.749 local terms energy: -141.086157 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -41.119 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: 451 Temperature: 1.000000 Total energy: -453.760393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.760393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.760393 (E_RNA) where: Base-Base interactions energy: -324.235 where: short stacking energy: -135.594 Base-Backbone interact. energy: -0.863 local terms energy: -128.662184 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -39.129 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: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -445.643816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.643816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.643816 (E_RNA) where: Base-Base interactions energy: -324.898 where: short stacking energy: -122.425 Base-Backbone interact. energy: -0.293 local terms energy: -120.452539 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -437.386450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.386450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.386450 (E_RNA) where: Base-Base interactions energy: -296.098 where: short stacking energy: -124.348 Base-Backbone interact. energy: -0.300 local terms energy: -140.988509 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -40.621 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: 451 Temperature: 1.150000 Total energy: -358.647094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.647094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.647094 (E_RNA) where: Base-Base interactions energy: -237.964 where: short stacking energy: -103.447 Base-Backbone interact. energy: -0.108 local terms energy: -120.575696 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -361.469499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.469499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.469499 (E_RNA) where: Base-Base interactions energy: -245.458 where: short stacking energy: -112.067 Base-Backbone interact. energy: -0.441 local terms energy: -115.569640 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -28.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -333.403417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.403417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.403417 (E_RNA) where: Base-Base interactions energy: -227.389 where: short stacking energy: -93.620 Base-Backbone interact. energy: -0.954 local terms energy: -105.059911 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -24.270 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: 451 Temperature: 1.300000 Total energy: -272.748844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.748844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.748844 (E_RNA) where: Base-Base interactions energy: -179.850 where: short stacking energy: -94.217 Base-Backbone interact. energy: -1.201 local terms energy: -91.698649 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: -18.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -117.911028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.911028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.911028 (E_RNA) where: Base-Base interactions energy: -39.762 where: short stacking energy: -38.677 Base-Backbone interact. energy: -1.139 local terms energy: -77.009803 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -3.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -478.494090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.494090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.494090 (E_RNA) where: Base-Base interactions energy: -340.810 where: short stacking energy: -138.746 Base-Backbone interact. energy: 0.115 local terms energy: -137.798851 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -464.147833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.147833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.147833 (E_RNA) where: Base-Base interactions energy: -321.783 where: short stacking energy: -136.544 Base-Backbone interact. energy: -0.672 local terms energy: -141.692886 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -41.731 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: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -449.932099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.932099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.932099 (E_RNA) where: Base-Base interactions energy: -311.661 where: short stacking energy: -125.686 Base-Backbone interact. energy: -0.211 local terms energy: -138.059829 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -448.660496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.660496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.660496 (E_RNA) where: Base-Base interactions energy: -307.521 where: short stacking energy: -126.781 Base-Backbone interact. energy: -0.046 local terms energy: -141.093785 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -426.120232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.120232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.120232 (E_RNA) where: Base-Base interactions energy: -293.788 where: short stacking energy: -111.524 Base-Backbone interact. energy: -0.099 local terms energy: -132.233407 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -30.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -382.584585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.584585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.584585 (E_RNA) where: Base-Base interactions energy: -269.769 where: short stacking energy: -120.343 Base-Backbone interact. energy: 0.886 local terms energy: -113.701572 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -364.633255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.633255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.633255 (E_RNA) where: Base-Base interactions energy: -255.530 where: short stacking energy: -110.132 Base-Backbone interact. energy: -0.812 local terms energy: -108.291693 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -24.480 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: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -367.953400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.953400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.953400 (E_RNA) where: Base-Base interactions energy: -251.236 where: short stacking energy: -113.210 Base-Backbone interact. energy: -0.741 local terms energy: -115.977115 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -28.180 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: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -264.283482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.283482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.283482 (E_RNA) where: Base-Base interactions energy: -160.800 where: short stacking energy: -91.647 Base-Backbone interact. energy: -0.082 local terms energy: -103.401227 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -28.182 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: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -143.124480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.124480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.124480 (E_RNA) where: Base-Base interactions energy: -69.648 where: short stacking energy: -56.998 Base-Backbone interact. energy: 2.407 local terms energy: -75.883710 where: bonds (distance) C4'-P energy: -10.772 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -4.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -475.646835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.646835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.646835 (E_RNA) where: Base-Base interactions energy: -343.057 where: short stacking energy: -140.842 Base-Backbone interact. energy: -0.123 local terms energy: -132.466498 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -474.159990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.159990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.159990 (E_RNA) where: Base-Base interactions energy: -334.413 where: short stacking energy: -139.570 Base-Backbone interact. energy: -0.431 local terms energy: -139.316321 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -41.648 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: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -457.248681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.248681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.248681 (E_RNA) where: Base-Base interactions energy: -320.804 where: short stacking energy: -133.347 Base-Backbone interact. energy: -2.626 local terms energy: -133.817846 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -457.332192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.332192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.332192 (E_RNA) where: Base-Base interactions energy: -323.129 where: short stacking energy: -133.665 Base-Backbone interact. energy: -0.133 local terms energy: -134.070282 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -32.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -415.954735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.954735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.954735 (E_RNA) where: Base-Base interactions energy: -291.975 where: short stacking energy: -122.159 Base-Backbone interact. energy: 1.360 local terms energy: -125.340134 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -31.065 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: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -377.273780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.273780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.273780 (E_RNA) where: Base-Base interactions energy: -255.438 where: short stacking energy: -118.207 Base-Backbone interact. energy: -0.771 local terms energy: -121.064404 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -28.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -373.878961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.878961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.878961 (E_RNA) where: Base-Base interactions energy: -254.332 where: short stacking energy: -115.651 Base-Backbone interact. energy: -0.108 local terms energy: -119.439486 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -354.309633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.309633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.309633 (E_RNA) where: Base-Base interactions energy: -236.797 where: short stacking energy: -107.248 Base-Backbone interact. energy: -0.699 local terms energy: -116.813523 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -27.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -248.088563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.088563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.088563 (E_RNA) where: Base-Base interactions energy: -145.544 where: short stacking energy: -74.674 Base-Backbone interact. energy: -0.346 local terms energy: -102.198828 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -12.979 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: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -155.125985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.125985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.125985 (E_RNA) where: Base-Base interactions energy: -85.788 where: short stacking energy: -48.745 Base-Backbone interact. energy: -1.037 local terms energy: -68.301798 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -470.230986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.230986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.230986 (E_RNA) where: Base-Base interactions energy: -325.964 where: short stacking energy: -130.896 Base-Backbone interact. energy: -0.379 local terms energy: -143.887386 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -23.625 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: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -479.655578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.655578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.655578 (E_RNA) where: Base-Base interactions energy: -330.231 where: short stacking energy: -129.268 Base-Backbone interact. energy: -0.047 local terms energy: -149.377308 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -456.667313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.667313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.667313 (E_RNA) where: Base-Base interactions energy: -328.109 where: short stacking energy: -134.119 Base-Backbone interact. energy: -0.547 local terms energy: -128.010623 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -32.137 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: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -447.304820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.304820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.304820 (E_RNA) where: Base-Base interactions energy: -325.018 where: short stacking energy: -139.508 Base-Backbone interact. energy: -0.203 local terms energy: -122.083525 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -434.547239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.547239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.547239 (E_RNA) where: Base-Base interactions energy: -312.198 where: short stacking energy: -130.652 Base-Backbone interact. energy: 0.276 local terms energy: -122.625082 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -373.083442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.083442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.083442 (E_RNA) where: Base-Base interactions energy: -254.818 where: short stacking energy: -119.327 Base-Backbone interact. energy: -0.040 local terms energy: -118.225604 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -16.631 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: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -357.079465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.079465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.079465 (E_RNA) where: Base-Base interactions energy: -245.797 where: short stacking energy: -112.866 Base-Backbone interact. energy: -0.167 local terms energy: -111.116117 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -30.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -370.107320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.107320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.107320 (E_RNA) where: Base-Base interactions energy: -255.654 where: short stacking energy: -97.709 Base-Backbone interact. energy: -0.393 local terms energy: -114.060526 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -24.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -146.928055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.928055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.928055 (E_RNA) where: Base-Base interactions energy: -73.849 where: short stacking energy: -36.081 Base-Backbone interact. energy: -0.243 local terms energy: -72.836256 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -5.320 tors. eta vs tors. theta energy: -3.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -267.072122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.072122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.072122 (E_RNA) where: Base-Base interactions energy: -156.411 where: short stacking energy: -80.061 Base-Backbone interact. energy: -0.016 local terms energy: -110.644954 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -18.093 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: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -480.524697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.524697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.524697 (E_RNA) where: Base-Base interactions energy: -337.561 where: short stacking energy: -138.243 Base-Backbone interact. energy: -0.472 local terms energy: -142.491758 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -39.754 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: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -465.340839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.340839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.340839 (E_RNA) where: Base-Base interactions energy: -320.614 where: short stacking energy: -126.746 Base-Backbone interact. energy: -0.317 local terms energy: -144.409741 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -455.562664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.562664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.562664 (E_RNA) where: Base-Base interactions energy: -314.537 where: short stacking energy: -130.242 Base-Backbone interact. energy: -0.405 local terms energy: -140.621482 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -20.450 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: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -442.402236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.402236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.402236 (E_RNA) where: Base-Base interactions energy: -311.350 where: short stacking energy: -123.986 Base-Backbone interact. energy: -0.680 local terms energy: -130.372753 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -35.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -437.367572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.367572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.367572 (E_RNA) where: Base-Base interactions energy: -303.230 where: short stacking energy: -123.646 Base-Backbone interact. energy: -0.093 local terms energy: -134.044190 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -369.568492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.568492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.568492 (E_RNA) where: Base-Base interactions energy: -248.131 where: short stacking energy: -106.024 Base-Backbone interact. energy: 0.644 local terms energy: -122.081457 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -30.622 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: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -349.549466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.549466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.549466 (E_RNA) where: Base-Base interactions energy: -240.075 where: short stacking energy: -101.542 Base-Backbone interact. energy: -0.374 local terms energy: -109.100349 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -26.687 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: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -354.083197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.083197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.083197 (E_RNA) where: Base-Base interactions energy: -239.870 where: short stacking energy: -103.309 Base-Backbone interact. energy: 0.948 local terms energy: -115.160708 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -181.731388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.731388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.731388 (E_RNA) where: Base-Base interactions energy: -87.521 where: short stacking energy: -62.428 Base-Backbone interact. energy: -1.481 local terms energy: -92.729515 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -11.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -239.273659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.273659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.273659 (E_RNA) where: Base-Base interactions energy: -142.633 where: short stacking energy: -62.304 Base-Backbone interact. energy: 1.191 local terms energy: -97.831309 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -12.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -479.214447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.214447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.214447 (E_RNA) where: Base-Base interactions energy: -334.870 where: short stacking energy: -139.903 Base-Backbone interact. energy: -0.025 local terms energy: -144.319494 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -458.407403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.407403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.407403 (E_RNA) where: Base-Base interactions energy: -323.104 where: short stacking energy: -126.694 Base-Backbone interact. energy: 0.445 local terms energy: -135.748430 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -34.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -449.576793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.576793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.576793 (E_RNA) where: Base-Base interactions energy: -315.624 where: short stacking energy: -135.446 Base-Backbone interact. energy: -0.150 local terms energy: -133.803000 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -35.233 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: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -464.196529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.196529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.196529 (E_RNA) where: Base-Base interactions energy: -344.976 where: short stacking energy: -135.653 Base-Backbone interact. energy: 0.517 local terms energy: -119.737702 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -436.745905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.745905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.745905 (E_RNA) where: Base-Base interactions energy: -320.979 where: short stacking energy: -125.792 Base-Backbone interact. energy: -0.034 local terms energy: -115.732598 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -33.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -364.459206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.459206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.459206 (E_RNA) where: Base-Base interactions energy: -246.675 where: short stacking energy: -101.724 Base-Backbone interact. energy: -0.039 local terms energy: -117.745561 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -16.992 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: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -395.675744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.675744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.675744 (E_RNA) where: Base-Base interactions energy: -271.860 where: short stacking energy: -116.774 Base-Backbone interact. energy: -1.355 local terms energy: -122.460600 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -33.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -344.263605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.263605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.263605 (E_RNA) where: Base-Base interactions energy: -239.089 where: short stacking energy: -103.100 Base-Backbone interact. energy: -0.118 local terms energy: -105.056953 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -233.117532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.117532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.117532 (E_RNA) where: Base-Base interactions energy: -134.459 where: short stacking energy: -69.363 Base-Backbone interact. energy: -0.130 local terms energy: -98.528753 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -14.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -136.927428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.927428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.927428 (E_RNA) where: Base-Base interactions energy: -61.229 where: short stacking energy: -24.057 Base-Backbone interact. energy: -0.779 local terms energy: -74.919518 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: 5.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -471.620926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.620926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.620926 (E_RNA) where: Base-Base interactions energy: -332.348 where: short stacking energy: -136.125 Base-Backbone interact. energy: -0.056 local terms energy: -139.217452 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -450.194239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.194239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.194239 (E_RNA) where: Base-Base interactions energy: -308.403 where: short stacking energy: -132.421 Base-Backbone interact. energy: -0.552 local terms energy: -141.239514 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -462.191611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.191611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.191611 (E_RNA) where: Base-Base interactions energy: -325.323 where: short stacking energy: -130.260 Base-Backbone interact. energy: -0.788 local terms energy: -136.080446 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -436.537748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.537748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.537748 (E_RNA) where: Base-Base interactions energy: -306.533 where: short stacking energy: -122.001 Base-Backbone interact. energy: -0.089 local terms energy: -129.915626 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -19.161 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: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -444.476483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.476483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.476483 (E_RNA) where: Base-Base interactions energy: -324.214 where: short stacking energy: -129.116 Base-Backbone interact. energy: 0.427 local terms energy: -120.688857 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -28.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -381.711734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.711734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.711734 (E_RNA) where: Base-Base interactions energy: -259.906 where: short stacking energy: -124.864 Base-Backbone interact. energy: -0.057 local terms energy: -121.747974 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -23.113 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: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -368.409000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.409000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.409000 (E_RNA) where: Base-Base interactions energy: -248.729 where: short stacking energy: -101.381 Base-Backbone interact. energy: 0.156 local terms energy: -119.836692 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -21.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -353.541445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.541445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.541445 (E_RNA) where: Base-Base interactions energy: -242.897 where: short stacking energy: -103.756 Base-Backbone interact. energy: -0.437 local terms energy: -110.207385 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -26.766 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: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -212.990760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.990760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.990760 (E_RNA) where: Base-Base interactions energy: -128.687 where: short stacking energy: -77.386 Base-Backbone interact. energy: 3.469 local terms energy: -87.773451 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -12.287 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: 457 Temperature: 1.350000 Total energy: -126.805986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.805986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.805986 (E_RNA) where: Base-Base interactions energy: -58.544 where: short stacking energy: -39.184 Base-Backbone interact. energy: -0.395 local terms energy: -67.867157 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -3.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -476.336288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.336288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.336288 (E_RNA) where: Base-Base interactions energy: -345.579 where: short stacking energy: -138.608 Base-Backbone interact. energy: -0.023 local terms energy: -130.734337 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -35.766 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: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -455.899857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.899857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.899857 (E_RNA) where: Base-Base interactions energy: -324.444 where: short stacking energy: -136.939 Base-Backbone interact. energy: -0.002 local terms energy: -131.453625 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -469.303614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.303614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.303614 (E_RNA) where: Base-Base interactions energy: -337.891 where: short stacking energy: -133.288 Base-Backbone interact. energy: -0.641 local terms energy: -130.771957 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -37.711 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: 458 Temperature: 1.050000 Total energy: -439.454671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.454671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.454671 (E_RNA) where: Base-Base interactions energy: -308.853 where: short stacking energy: -129.159 Base-Backbone interact. energy: -1.361 local terms energy: -129.240839 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -438.664442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.664442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.664442 (E_RNA) where: Base-Base interactions energy: -320.323 where: short stacking energy: -124.631 Base-Backbone interact. energy: -0.274 local terms energy: -118.067595 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -31.383 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: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -370.479626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.479626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.479626 (E_RNA) where: Base-Base interactions energy: -253.583 where: short stacking energy: -116.142 Base-Backbone interact. energy: -1.129 local terms energy: -115.767587 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -29.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -358.833084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.833084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.833084 (E_RNA) where: Base-Base interactions energy: -246.000 where: short stacking energy: -104.671 Base-Backbone interact. energy: 0.806 local terms energy: -113.638967 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -31.139 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: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -371.129857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.129857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.129857 (E_RNA) where: Base-Base interactions energy: -248.809 where: short stacking energy: -114.673 Base-Backbone interact. energy: 5.948 local terms energy: -128.268048 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -137.376163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.376163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.376163 (E_RNA) where: Base-Base interactions energy: -53.846 where: short stacking energy: -41.215 Base-Backbone interact. energy: -0.435 local terms energy: -83.095579 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -2.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -229.553973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.553973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.553973 (E_RNA) where: Base-Base interactions energy: -147.585 where: short stacking energy: -65.273 Base-Backbone interact. energy: 0.179 local terms energy: -82.148563 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -9.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -492.961894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.961894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.961894 (E_RNA) where: Base-Base interactions energy: -357.298 where: short stacking energy: -138.339 Base-Backbone interact. energy: -0.013 local terms energy: -135.650394 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -34.199 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: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -460.656869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.656869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.656869 (E_RNA) where: Base-Base interactions energy: -327.828 where: short stacking energy: -137.557 Base-Backbone interact. energy: -0.248 local terms energy: -132.580601 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -37.031 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: 459 Temperature: 1.000000 Total energy: -461.475692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.475692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.475692 (E_RNA) where: Base-Base interactions energy: -331.940 where: short stacking energy: -128.707 Base-Backbone interact. energy: -0.520 local terms energy: -129.015849 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -36.950 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: 459 Temperature: 1.050000 Total energy: -437.359154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.359154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.359154 (E_RNA) where: Base-Base interactions energy: -311.174 where: short stacking energy: -116.247 Base-Backbone interact. energy: -1.979 local terms energy: -124.205901 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -21.312 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: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -428.240490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.240490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.240490 (E_RNA) where: Base-Base interactions energy: -301.584 where: short stacking energy: -128.482 Base-Backbone interact. energy: -0.406 local terms energy: -126.249666 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -20.499 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: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -367.244352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.244352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.244352 (E_RNA) where: Base-Base interactions energy: -255.304 where: short stacking energy: -108.449 Base-Backbone interact. energy: 1.115 local terms energy: -113.055474 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -23.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -361.558138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.558138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.558138 (E_RNA) where: Base-Base interactions energy: -247.862 where: short stacking energy: -107.411 Base-Backbone interact. energy: 0.506 local terms energy: -114.202623 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -23.816 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: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -361.634739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.634739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.634739 (E_RNA) where: Base-Base interactions energy: -241.767 where: short stacking energy: -105.158 Base-Backbone interact. energy: -0.054 local terms energy: -119.814555 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -31.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -156.203780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.203780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.203780 (E_RNA) where: Base-Base interactions energy: -70.001 where: short stacking energy: -43.150 Base-Backbone interact. energy: -0.871 local terms energy: -85.331986 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -4.831 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: 459 Temperature: 1.350000 Total energy: -236.313975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.313975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.313975 (E_RNA) where: Base-Base interactions energy: -143.339 where: short stacking energy: -66.595 Base-Backbone interact. energy: 0.227 local terms energy: -93.202570 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -15.705 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: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -473.737158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.737158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.737158 (E_RNA) where: Base-Base interactions energy: -335.478 where: short stacking energy: -143.879 Base-Backbone interact. energy: -0.395 local terms energy: -137.864172 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -464.368235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.368235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.368235 (E_RNA) where: Base-Base interactions energy: -320.718 where: short stacking energy: -138.183 Base-Backbone interact. energy: -0.282 local terms energy: -143.368455 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -36.166 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: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -458.964630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.964630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.964630 (E_RNA) where: Base-Base interactions energy: -325.024 where: short stacking energy: -135.392 Base-Backbone interact. energy: -0.075 local terms energy: -133.865518 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -40.151 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: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -442.413215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.413215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.413215 (E_RNA) where: Base-Base interactions energy: -308.029 where: short stacking energy: -126.930 Base-Backbone interact. energy: -0.728 local terms energy: -133.657087 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -19.383 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: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -426.379479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.379479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.379479 (E_RNA) where: Base-Base interactions energy: -301.473 where: short stacking energy: -127.681 Base-Backbone interact. energy: -0.025 local terms energy: -124.881734 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -31.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -370.527847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.527847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.527847 (E_RNA) where: Base-Base interactions energy: -257.598 where: short stacking energy: -112.212 Base-Backbone interact. energy: 0.622 local terms energy: -113.552251 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -28.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -350.213065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.213065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.213065 (E_RNA) where: Base-Base interactions energy: -244.302 where: short stacking energy: -102.054 Base-Backbone interact. energy: -0.612 local terms energy: -105.299568 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -25.236 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: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -345.460678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.460678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.460678 (E_RNA) where: Base-Base interactions energy: -239.343 where: short stacking energy: -106.071 Base-Backbone interact. energy: -0.757 local terms energy: -105.360751 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -26.045 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: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -233.141164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.141164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.141164 (E_RNA) where: Base-Base interactions energy: -136.892 where: short stacking energy: -67.722 Base-Backbone interact. energy: -0.239 local terms energy: -96.010064 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -15.653 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: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -147.481836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.481836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.481836 (E_RNA) where: Base-Base interactions energy: -71.208 where: short stacking energy: -50.349 Base-Backbone interact. energy: 0.621 local terms energy: -76.894008 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: 1.016 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: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -480.725047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.725047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.725047 (E_RNA) where: Base-Base interactions energy: -344.250 where: short stacking energy: -143.135 Base-Backbone interact. energy: -0.114 local terms energy: -136.360771 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -459.362118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.362118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.362118 (E_RNA) where: Base-Base interactions energy: -326.290 where: short stacking energy: -138.026 Base-Backbone interact. energy: -0.129 local terms energy: -132.942487 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -459.828337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.828337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.828337 (E_RNA) where: Base-Base interactions energy: -319.305 where: short stacking energy: -139.717 Base-Backbone interact. energy: -0.003 local terms energy: -140.520985 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -449.020692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.020692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.020692 (E_RNA) where: Base-Base interactions energy: -315.783 where: short stacking energy: -125.346 Base-Backbone interact. energy: 1.378 local terms energy: -134.615118 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -431.380017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.380017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.380017 (E_RNA) where: Base-Base interactions energy: -304.299 where: short stacking energy: -121.922 Base-Backbone interact. energy: -0.191 local terms energy: -126.890401 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -382.718616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.718616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.718616 (E_RNA) where: Base-Base interactions energy: -257.731 where: short stacking energy: -112.736 Base-Backbone interact. energy: -0.001 local terms energy: -124.986596 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -361.824797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.824797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.824797 (E_RNA) where: Base-Base interactions energy: -246.869 where: short stacking energy: -102.221 Base-Backbone interact. energy: -0.107 local terms energy: -114.848587 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -23.483 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: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -217.807300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.807300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.807300 (E_RNA) where: Base-Base interactions energy: -138.199 where: short stacking energy: -67.550 Base-Backbone interact. energy: -0.335 local terms energy: -79.272997 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -0.210 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -347.545258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.545258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.545258 (E_RNA) where: Base-Base interactions energy: -232.272 where: short stacking energy: -111.721 Base-Backbone interact. energy: -0.215 local terms energy: -115.058584 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -30.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -175.041927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.041927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.041927 (E_RNA) where: Base-Base interactions energy: -97.986 where: short stacking energy: -57.652 Base-Backbone interact. energy: 0.694 local terms energy: -77.749618 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -15.586 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: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -480.483258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.483258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.483258 (E_RNA) where: Base-Base interactions energy: -339.244 where: short stacking energy: -140.150 Base-Backbone interact. energy: -0.130 local terms energy: -141.109386 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -472.585832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.585832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.585832 (E_RNA) where: Base-Base interactions energy: -334.273 where: short stacking energy: -130.759 Base-Backbone interact. energy: -0.284 local terms energy: -138.029081 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -38.159 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: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -456.834589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.834589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.834589 (E_RNA) where: Base-Base interactions energy: -321.569 where: short stacking energy: -136.878 Base-Backbone interact. energy: -0.484 local terms energy: -134.780994 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -17.363 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: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -439.271931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.271931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.271931 (E_RNA) where: Base-Base interactions energy: -309.693 where: short stacking energy: -129.683 Base-Backbone interact. energy: -0.267 local terms energy: -129.312183 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -17.453 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: 462 Temperature: 1.100000 Total energy: -378.861115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.861115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.861115 (E_RNA) where: Base-Base interactions energy: -244.169 where: short stacking energy: -109.242 Base-Backbone interact. energy: -0.128 local terms energy: -134.563948 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -31.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -437.473158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.473158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.473158 (E_RNA) where: Base-Base interactions energy: -318.613 where: short stacking energy: -130.106 Base-Backbone interact. energy: -0.399 local terms energy: -118.460946 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -358.603550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.603550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.603550 (E_RNA) where: Base-Base interactions energy: -241.204 where: short stacking energy: -109.103 Base-Backbone interact. energy: -0.604 local terms energy: -116.795076 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -28.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -247.759699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.759699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.759699 (E_RNA) where: Base-Base interactions energy: -150.340 where: short stacking energy: -77.535 Base-Backbone interact. energy: 1.019 local terms energy: -98.438814 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -19.158 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: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -357.445594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.445594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.445594 (E_RNA) where: Base-Base interactions energy: -242.973 where: short stacking energy: -105.432 Base-Backbone interact. energy: -0.766 local terms energy: -113.706087 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -27.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -137.095383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.095383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.095383 (E_RNA) where: Base-Base interactions energy: -52.063 where: short stacking energy: -52.263 Base-Backbone interact. energy: -0.086 local terms energy: -84.946607 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -12.162 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: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -474.039529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.039529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.039529 (E_RNA) where: Base-Base interactions energy: -328.824 where: short stacking energy: -138.150 Base-Backbone interact. energy: -0.166 local terms energy: -145.049229 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -474.385754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.385754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.385754 (E_RNA) where: Base-Base interactions energy: -328.116 where: short stacking energy: -140.196 Base-Backbone interact. energy: -0.075 local terms energy: -146.195339 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -458.203842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.203842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.203842 (E_RNA) where: Base-Base interactions energy: -321.736 where: short stacking energy: -138.081 Base-Backbone interact. energy: -0.905 local terms energy: -135.563237 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -38.163 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: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -397.650614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.650614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.650614 (E_RNA) where: Base-Base interactions energy: -261.443 where: short stacking energy: -121.931 Base-Backbone interact. energy: -0.312 local terms energy: -135.895536 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -17.653 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: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -448.608296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.608296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.608296 (E_RNA) where: Base-Base interactions energy: -315.106 where: short stacking energy: -135.024 Base-Backbone interact. energy: -0.000 local terms energy: -133.502335 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -43.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -443.081331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.081331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.081331 (E_RNA) where: Base-Base interactions energy: -320.337 where: short stacking energy: -111.584 Base-Backbone interact. energy: -0.140 local terms energy: -122.604160 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -349.804235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.804235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.804235 (E_RNA) where: Base-Base interactions energy: -247.481 where: short stacking energy: -105.681 Base-Backbone interact. energy: -0.107 local terms energy: -102.215502 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -22.958 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: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -317.860577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.860577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.860577 (E_RNA) where: Base-Base interactions energy: -202.430 where: short stacking energy: -81.999 Base-Backbone interact. energy: -0.684 local terms energy: -114.746024 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -20.378 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: 463 Temperature: 1.300000 Total energy: -258.324819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.324819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.324819 (E_RNA) where: Base-Base interactions energy: -163.164 where: short stacking energy: -73.574 Base-Backbone interact. energy: -0.726 local terms energy: -94.434784 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -16.418 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: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -152.967969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.967969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.967969 (E_RNA) where: Base-Base interactions energy: -88.446 where: short stacking energy: -63.554 Base-Backbone interact. energy: -0.090 local terms energy: -64.431897 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -12.196 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -9.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -479.698833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.698833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.698833 (E_RNA) where: Base-Base interactions energy: -337.527 where: short stacking energy: -138.688 Base-Backbone interact. energy: -0.378 local terms energy: -141.794325 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -473.611899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.611899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.611899 (E_RNA) where: Base-Base interactions energy: -329.184 where: short stacking energy: -136.858 Base-Backbone interact. energy: -0.014 local terms energy: -144.414269 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -454.180481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.180481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.180481 (E_RNA) where: Base-Base interactions energy: -310.235 where: short stacking energy: -127.344 Base-Backbone interact. energy: 1.222 local terms energy: -145.167875 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -399.485604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.485604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.485604 (E_RNA) where: Base-Base interactions energy: -275.844 where: short stacking energy: -128.827 Base-Backbone interact. energy: -0.074 local terms energy: -123.567236 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -35.451 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: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -452.917194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.917194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.917194 (E_RNA) where: Base-Base interactions energy: -312.639 where: short stacking energy: -128.337 Base-Backbone interact. energy: -0.157 local terms energy: -140.121339 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -426.810728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.810728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.810728 (E_RNA) where: Base-Base interactions energy: -305.215 where: short stacking energy: -134.538 Base-Backbone interact. energy: -0.972 local terms energy: -120.623486 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -32.412 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: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -340.018300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.018300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.018300 (E_RNA) where: Base-Base interactions energy: -225.220 where: short stacking energy: -105.135 Base-Backbone interact. energy: 0.127 local terms energy: -114.924793 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -27.081 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: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -361.850569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.850569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.850569 (E_RNA) where: Base-Base interactions energy: -255.917 where: short stacking energy: -110.594 Base-Backbone interact. energy: 0.154 local terms energy: -106.088470 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -25.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -261.013613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.013613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.013613 (E_RNA) where: Base-Base interactions energy: -174.294 where: short stacking energy: -78.944 Base-Backbone interact. energy: 3.375 local terms energy: -90.093853 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -16.560 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: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -122.115015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.115015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.115015 (E_RNA) where: Base-Base interactions energy: -43.366 where: short stacking energy: -40.993 Base-Backbone interact. energy: 2.491 local terms energy: -81.239560 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -0.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -475.393000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.393000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.393000 (E_RNA) where: Base-Base interactions energy: -333.152 where: short stacking energy: -143.680 Base-Backbone interact. energy: -0.078 local terms energy: -142.162821 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -456.832932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.832932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.832932 (E_RNA) where: Base-Base interactions energy: -315.404 where: short stacking energy: -129.117 Base-Backbone interact. energy: -0.318 local terms energy: -141.111880 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -468.690680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.690680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.690680 (E_RNA) where: Base-Base interactions energy: -325.315 where: short stacking energy: -140.422 Base-Backbone interact. energy: -1.326 local terms energy: -142.049297 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -450.502332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.502332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.502332 (E_RNA) where: Base-Base interactions energy: -317.639 where: short stacking energy: -134.243 Base-Backbone interact. energy: -0.577 local terms energy: -132.286099 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -35.815 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: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -387.087331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.087331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.087331 (E_RNA) where: Base-Base interactions energy: -257.203 where: short stacking energy: -118.055 Base-Backbone interact. energy: -1.113 local terms energy: -128.771555 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -28.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -430.980016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.980016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.980016 (E_RNA) where: Base-Base interactions energy: -306.290 where: short stacking energy: -121.002 Base-Backbone interact. energy: -0.290 local terms energy: -124.399665 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -31.335 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: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -355.249810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.249810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.249810 (E_RNA) where: Base-Base interactions energy: -242.851 where: short stacking energy: -104.563 Base-Backbone interact. energy: -0.228 local terms energy: -112.171401 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -25.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -351.856577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.856577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.856577 (E_RNA) where: Base-Base interactions energy: -243.998 where: short stacking energy: -101.953 Base-Backbone interact. energy: -1.770 local terms energy: -106.089000 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -25.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -249.338312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.338312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.338312 (E_RNA) where: Base-Base interactions energy: -152.463 where: short stacking energy: -73.108 Base-Backbone interact. energy: 0.012 local terms energy: -96.887232 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -14.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -135.264134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.264134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.264134 (E_RNA) where: Base-Base interactions energy: -57.775 where: short stacking energy: -53.132 Base-Backbone interact. energy: -0.747 local terms energy: -76.742121 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -5.975 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: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -471.418801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.418801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.418801 (E_RNA) where: Base-Base interactions energy: -328.318 where: short stacking energy: -138.710 Base-Backbone interact. energy: -0.134 local terms energy: -142.966956 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -472.808632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.808632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.808632 (E_RNA) where: Base-Base interactions energy: -337.354 where: short stacking energy: -138.844 Base-Backbone interact. energy: 0.427 local terms energy: -135.881547 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -40.838 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: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -459.002084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.002084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.002084 (E_RNA) where: Base-Base interactions energy: -319.705 where: short stacking energy: -129.218 Base-Backbone interact. energy: -0.015 local terms energy: -139.282299 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -37.215 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: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -457.611805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.611805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.611805 (E_RNA) where: Base-Base interactions energy: -321.684 where: short stacking energy: -136.594 Base-Backbone interact. energy: -0.793 local terms energy: -135.134888 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -448.809005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.809005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.809005 (E_RNA) where: Base-Base interactions energy: -320.859 where: short stacking energy: -128.740 Base-Backbone interact. energy: -0.005 local terms energy: -127.944806 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -380.218266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.218266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.218266 (E_RNA) where: Base-Base interactions energy: -259.991 where: short stacking energy: -116.144 Base-Backbone interact. energy: -0.038 local terms energy: -120.189598 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -35.900 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: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -364.328562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.328562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.328562 (E_RNA) where: Base-Base interactions energy: -248.108 where: short stacking energy: -98.755 Base-Backbone interact. energy: -0.189 local terms energy: -116.032514 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -27.215 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: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -381.458541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.458541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.458541 (E_RNA) where: Base-Base interactions energy: -271.585 where: short stacking energy: -114.961 Base-Backbone interact. energy: 0.458 local terms energy: -110.332103 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -24.561 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: 466 Temperature: 1.300000 Total energy: -284.501842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.501842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.501842 (E_RNA) where: Base-Base interactions energy: -191.919 where: short stacking energy: -87.673 Base-Backbone interact. energy: 0.352 local terms energy: -92.935219 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -18.063 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: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -135.647043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.647043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.647043 (E_RNA) where: Base-Base interactions energy: -66.400 where: short stacking energy: -44.591 Base-Backbone interact. energy: -0.453 local terms energy: -68.794432 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -3.794 tors. eta vs tors. theta energy: -4.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -470.982154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.982154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.982154 (E_RNA) where: Base-Base interactions energy: -335.198 where: short stacking energy: -141.616 Base-Backbone interact. energy: -0.307 local terms energy: -135.476834 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -40.269 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: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -474.953845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.953845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.953845 (E_RNA) where: Base-Base interactions energy: -334.456 where: short stacking energy: -138.637 Base-Backbone interact. energy: -0.049 local terms energy: -140.449302 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -467.302662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.302662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.302662 (E_RNA) where: Base-Base interactions energy: -323.500 where: short stacking energy: -134.717 Base-Backbone interact. energy: -0.404 local terms energy: -143.398485 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -20.927 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: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -450.887971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.887971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.887971 (E_RNA) where: Base-Base interactions energy: -310.908 where: short stacking energy: -129.196 Base-Backbone interact. energy: -0.044 local terms energy: -139.935446 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -41.524 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: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -427.665841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.665841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.665841 (E_RNA) where: Base-Base interactions energy: -299.643 where: short stacking energy: -119.852 Base-Backbone interact. energy: -0.120 local terms energy: -127.902889 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -26.522 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: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -380.769122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.769122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.769122 (E_RNA) where: Base-Base interactions energy: -262.845 where: short stacking energy: -105.966 Base-Backbone interact. energy: -1.012 local terms energy: -116.912694 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -396.065498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.065498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.065498 (E_RNA) where: Base-Base interactions energy: -267.750 where: short stacking energy: -117.879 Base-Backbone interact. energy: -0.032 local terms energy: -128.282588 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -375.148248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.148248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.148248 (E_RNA) where: Base-Base interactions energy: -261.191 where: short stacking energy: -106.375 Base-Backbone interact. energy: -0.241 local terms energy: -113.716043 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -29.511 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: 467 Temperature: 1.300000 Total energy: -283.650520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.650520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.650520 (E_RNA) where: Base-Base interactions energy: -181.960 where: short stacking energy: -87.910 Base-Backbone interact. energy: 0.944 local terms energy: -102.634505 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -16.910 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: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -142.045880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.045880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.045880 (E_RNA) where: Base-Base interactions energy: -72.478 where: short stacking energy: -41.024 Base-Backbone interact. energy: -0.801 local terms energy: -68.766816 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: 3.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -482.785645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.785645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.785645 (E_RNA) where: Base-Base interactions energy: -342.409 where: short stacking energy: -137.850 Base-Backbone interact. energy: -0.034 local terms energy: -140.343078 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -466.691568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.691568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.691568 (E_RNA) where: Base-Base interactions energy: -321.029 where: short stacking energy: -141.720 Base-Backbone interact. energy: -0.553 local terms energy: -145.109793 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -42.089 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: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -465.680106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.680106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.680106 (E_RNA) where: Base-Base interactions energy: -319.528 where: short stacking energy: -133.535 Base-Backbone interact. energy: -0.217 local terms energy: -145.934785 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -39.864 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: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -462.423945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.423945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.423945 (E_RNA) where: Base-Base interactions energy: -326.139 where: short stacking energy: -137.687 Base-Backbone interact. energy: -0.105 local terms energy: -136.180347 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -40.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -433.762390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.762390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.762390 (E_RNA) where: Base-Base interactions energy: -303.487 where: short stacking energy: -126.308 Base-Backbone interact. energy: -0.013 local terms energy: -130.261640 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -374.168357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.168357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.168357 (E_RNA) where: Base-Base interactions energy: -257.422 where: short stacking energy: -122.769 Base-Backbone interact. energy: -0.221 local terms energy: -116.525748 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -32.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -400.377707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.377707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.377707 (E_RNA) where: Base-Base interactions energy: -277.107 where: short stacking energy: -119.924 Base-Backbone interact. energy: -1.690 local terms energy: -121.580441 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -34.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -368.266445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.266445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.266445 (E_RNA) where: Base-Base interactions energy: -255.544 where: short stacking energy: -117.005 Base-Backbone interact. energy: -0.158 local terms energy: -112.564388 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -26.958 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: 468 Temperature: 1.300000 Total energy: -284.917446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.917446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.917446 (E_RNA) where: Base-Base interactions energy: -192.572 where: short stacking energy: -75.247 Base-Backbone interact. energy: 0.525 local terms energy: -92.869822 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -14.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -136.696579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.696579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.696579 (E_RNA) where: Base-Base interactions energy: -53.937 where: short stacking energy: -40.176 Base-Backbone interact. energy: 0.120 local terms energy: -82.879613 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -4.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -482.386529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.386529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.386529 (E_RNA) where: Base-Base interactions energy: -344.551 where: short stacking energy: -142.325 Base-Backbone interact. energy: -0.923 local terms energy: -136.913295 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -37.322 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: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -472.234195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.234195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.234195 (E_RNA) where: Base-Base interactions energy: -325.391 where: short stacking energy: -137.893 Base-Backbone interact. energy: -0.552 local terms energy: -146.290674 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -460.736495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.736495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.736495 (E_RNA) where: Base-Base interactions energy: -315.507 where: short stacking energy: -131.859 Base-Backbone interact. energy: -0.084 local terms energy: -145.146018 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -429.820833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.820833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.820833 (E_RNA) where: Base-Base interactions energy: -302.075 where: short stacking energy: -130.910 Base-Backbone interact. energy: -0.137 local terms energy: -127.608974 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -20.137 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: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -446.137090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.137090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.137090 (E_RNA) where: Base-Base interactions energy: -320.162 where: short stacking energy: -128.230 Base-Backbone interact. energy: -0.091 local terms energy: -125.884016 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -34.488 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: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -414.474718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.474718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.474718 (E_RNA) where: Base-Base interactions energy: -279.565 where: short stacking energy: -121.383 Base-Backbone interact. energy: -1.101 local terms energy: -133.808775 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -375.544373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.544373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.544373 (E_RNA) where: Base-Base interactions energy: -261.791 where: short stacking energy: -104.433 Base-Backbone interact. energy: -0.100 local terms energy: -113.653856 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -29.263 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: 469 Temperature: 1.250000 Total energy: -368.133799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.133799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.133799 (E_RNA) where: Base-Base interactions energy: -247.341 where: short stacking energy: -107.270 Base-Backbone interact. energy: -0.112 local terms energy: -120.681100 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -29.140 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: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -260.490289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.490289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.490289 (E_RNA) where: Base-Base interactions energy: -162.657 where: short stacking energy: -85.619 Base-Backbone interact. energy: -0.349 local terms energy: -97.483695 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -22.636 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: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -128.496823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.496823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.496823 (E_RNA) where: Base-Base interactions energy: -47.422 where: short stacking energy: -34.323 Base-Backbone interact. energy: -0.410 local terms energy: -80.665346 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -11.448 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: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -474.807492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.807492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.807492 (E_RNA) where: Base-Base interactions energy: -337.241 where: short stacking energy: -127.965 Base-Backbone interact. energy: -0.988 local terms energy: -136.579051 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -16.372 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: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -474.533271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.533271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.533271 (E_RNA) where: Base-Base interactions energy: -338.512 where: short stacking energy: -143.864 Base-Backbone interact. energy: -0.644 local terms energy: -135.377329 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -39.461 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: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -469.849733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.849733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.849733 (E_RNA) where: Base-Base interactions energy: -329.344 where: short stacking energy: -140.974 Base-Backbone interact. energy: -0.019 local terms energy: -140.486714 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -38.654 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: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -442.585200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.585200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.585200 (E_RNA) where: Base-Base interactions energy: -313.028 where: short stacking energy: -129.957 Base-Backbone interact. energy: -0.419 local terms energy: -129.138182 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -19.347 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: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -424.128675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.128675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.128675 (E_RNA) where: Base-Base interactions energy: -289.110 where: short stacking energy: -129.998 Base-Backbone interact. energy: -0.375 local terms energy: -134.644304 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -442.457684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.457684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.457684 (E_RNA) where: Base-Base interactions energy: -310.851 where: short stacking energy: -134.940 Base-Backbone interact. energy: -0.806 local terms energy: -130.800873 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -37.841 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: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -371.183993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.183993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.183993 (E_RNA) where: Base-Base interactions energy: -243.987 where: short stacking energy: -101.166 Base-Backbone interact. energy: -0.403 local terms energy: -126.794196 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -27.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -354.711199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.711199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.711199 (E_RNA) where: Base-Base interactions energy: -239.639 where: short stacking energy: -101.132 Base-Backbone interact. energy: 2.755 local terms energy: -117.827511 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -320.232731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.232731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.232731 (E_RNA) where: Base-Base interactions energy: -208.005 where: short stacking energy: -80.216 Base-Backbone interact. energy: -0.921 local terms energy: -111.306871 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -22.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -133.607399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.607399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.607399 (E_RNA) where: Base-Base interactions energy: -57.568 where: short stacking energy: -49.114 Base-Backbone interact. energy: 0.312 local terms energy: -76.351174 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -17.316 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: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -472.914896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.914896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.914896 (E_RNA) where: Base-Base interactions energy: -331.612 where: short stacking energy: -129.902 Base-Backbone interact. energy: -2.242 local terms energy: -139.061059 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -36.322 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: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -466.238603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.238603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.238603 (E_RNA) where: Base-Base interactions energy: -325.997 where: short stacking energy: -131.735 Base-Backbone interact. energy: 0.325 local terms energy: -140.566649 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -40.341 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: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -469.838329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.838329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.838329 (E_RNA) where: Base-Base interactions energy: -328.797 where: short stacking energy: -139.248 Base-Backbone interact. energy: 0.166 local terms energy: -141.207760 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -35.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -451.097126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.097126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.097126 (E_RNA) where: Base-Base interactions energy: -314.276 where: short stacking energy: -130.315 Base-Backbone interact. energy: -0.716 local terms energy: -136.105304 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -35.103 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: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -414.603976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.603976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.603976 (E_RNA) where: Base-Base interactions energy: -293.294 where: short stacking energy: -132.121 Base-Backbone interact. energy: -1.658 local terms energy: -119.651591 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -20.064 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: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -434.145049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.145049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.145049 (E_RNA) where: Base-Base interactions energy: -306.585 where: short stacking energy: -121.362 Base-Backbone interact. energy: -0.212 local terms energy: -127.348492 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -28.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -361.628686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.628686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.628686 (E_RNA) where: Base-Base interactions energy: -241.820 where: short stacking energy: -97.027 Base-Backbone interact. energy: -0.089 local terms energy: -119.720476 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -26.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -341.641516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.641516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.641516 (E_RNA) where: Base-Base interactions energy: -232.100 where: short stacking energy: -114.836 Base-Backbone interact. energy: 1.433 local terms energy: -110.974795 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -29.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -345.750972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.750972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.750972 (E_RNA) where: Base-Base interactions energy: -234.781 where: short stacking energy: -105.179 Base-Backbone interact. energy: -1.045 local terms energy: -109.924569 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -21.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -141.535790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.535790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.535790 (E_RNA) where: Base-Base interactions energy: -70.175 where: short stacking energy: -30.565 Base-Backbone interact. energy: -1.022 local terms energy: -70.338309 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: 4.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -481.175959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.175959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.175959 (E_RNA) where: Base-Base interactions energy: -340.046 where: short stacking energy: -139.382 Base-Backbone interact. energy: -1.592 local terms energy: -139.538036 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -458.140445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.140445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.140445 (E_RNA) where: Base-Base interactions energy: -320.812 where: short stacking energy: -134.729 Base-Backbone interact. energy: -2.053 local terms energy: -135.275480 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -449.434784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.434784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.434784 (E_RNA) where: Base-Base interactions energy: -318.720 where: short stacking energy: -129.726 Base-Backbone interact. energy: -0.013 local terms energy: -130.701639 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -21.652 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: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -450.782100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.782100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.782100 (E_RNA) where: Base-Base interactions energy: -318.652 where: short stacking energy: -129.735 Base-Backbone interact. energy: 2.816 local terms energy: -134.945736 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -442.724410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.724410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.724410 (E_RNA) where: Base-Base interactions energy: -317.126 where: short stacking energy: -138.986 Base-Backbone interact. energy: -0.012 local terms energy: -125.585614 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -401.572705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.572705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.572705 (E_RNA) where: Base-Base interactions energy: -261.014 where: short stacking energy: -96.292 Base-Backbone interact. energy: -0.724 local terms energy: -139.834807 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -32.001 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: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -353.891154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.891154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.891154 (E_RNA) where: Base-Base interactions energy: -248.469 where: short stacking energy: -117.125 Base-Backbone interact. energy: -1.096 local terms energy: -104.326146 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -32.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -348.125691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.125691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.125691 (E_RNA) where: Base-Base interactions energy: -249.175 where: short stacking energy: -105.397 Base-Backbone interact. energy: -0.092 local terms energy: -98.859185 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -10.763 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -26.777 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: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -331.140940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.140940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.140940 (E_RNA) where: Base-Base interactions energy: -223.085 where: short stacking energy: -89.274 Base-Backbone interact. energy: -0.025 local terms energy: -108.031185 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -22.303 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: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -189.354622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.354622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.354622 (E_RNA) where: Base-Base interactions energy: -107.747 where: short stacking energy: -63.647 Base-Backbone interact. energy: -0.379 local terms energy: -81.227878 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -2.946 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -463.714413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.714413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.714413 (E_RNA) where: Base-Base interactions energy: -319.151 where: short stacking energy: -138.130 Base-Backbone interact. energy: -0.016 local terms energy: -144.547635 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -38.830 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: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -464.142176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.142176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.142176 (E_RNA) where: Base-Base interactions energy: -322.565 where: short stacking energy: -136.326 Base-Backbone interact. energy: -0.022 local terms energy: -141.554804 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -451.462227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.462227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.462227 (E_RNA) where: Base-Base interactions energy: -317.042 where: short stacking energy: -126.433 Base-Backbone interact. energy: -0.105 local terms energy: -134.315175 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -21.068 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: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -447.490779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.490779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.490779 (E_RNA) where: Base-Base interactions energy: -318.781 where: short stacking energy: -131.926 Base-Backbone interact. energy: -0.313 local terms energy: -128.397162 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -452.888756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.888756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.888756 (E_RNA) where: Base-Base interactions energy: -313.101 where: short stacking energy: -140.329 Base-Backbone interact. energy: -0.096 local terms energy: -139.691768 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -39.455 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: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -386.600796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.600796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.600796 (E_RNA) where: Base-Base interactions energy: -257.132 where: short stacking energy: -106.489 Base-Backbone interact. energy: -0.004 local terms energy: -129.464733 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -33.549 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: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -356.995595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.995595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.995595 (E_RNA) where: Base-Base interactions energy: -255.996 where: short stacking energy: -118.062 Base-Backbone interact. energy: -0.012 local terms energy: -100.987166 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -27.280 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: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -360.356264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.356264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.356264 (E_RNA) where: Base-Base interactions energy: -244.380 where: short stacking energy: -113.174 Base-Backbone interact. energy: -1.100 local terms energy: -114.876168 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -29.637 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: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -336.676048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.676048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.676048 (E_RNA) where: Base-Base interactions energy: -222.335 where: short stacking energy: -96.227 Base-Backbone interact. energy: -1.044 local terms energy: -113.297010 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -24.191 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: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -225.548370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.548370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.548370 (E_RNA) where: Base-Base interactions energy: -143.110 where: short stacking energy: -69.590 Base-Backbone interact. energy: 0.276 local terms energy: -82.713442 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -14.094 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: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -475.464671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.464671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.464671 (E_RNA) where: Base-Base interactions energy: -334.915 where: short stacking energy: -130.493 Base-Backbone interact. energy: -0.154 local terms energy: -140.395206 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -39.126 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: 474 Temperature: 0.950000 Total energy: -466.598702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.598702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.598702 (E_RNA) where: Base-Base interactions energy: -323.356 where: short stacking energy: -140.402 Base-Backbone interact. energy: -1.351 local terms energy: -141.891622 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -19.238 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: 474 Temperature: 1.000000 Total energy: -466.158438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.158438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.158438 (E_RNA) where: Base-Base interactions energy: -328.631 where: short stacking energy: -135.744 Base-Backbone interact. energy: -0.374 local terms energy: -137.153912 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -18.966 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: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -437.440903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.440903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.440903 (E_RNA) where: Base-Base interactions energy: -314.280 where: short stacking energy: -127.740 Base-Backbone interact. energy: -0.707 local terms energy: -122.453643 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -32.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -423.042578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.042578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.042578 (E_RNA) where: Base-Base interactions energy: -295.587 where: short stacking energy: -134.311 Base-Backbone interact. energy: -0.072 local terms energy: -127.383846 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -431.722084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.722084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.722084 (E_RNA) where: Base-Base interactions energy: -306.603 where: short stacking energy: -121.470 Base-Backbone interact. energy: -0.305 local terms energy: -124.813995 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -353.237420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.237420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.237420 (E_RNA) where: Base-Base interactions energy: -233.193 where: short stacking energy: -96.552 Base-Backbone interact. energy: -1.100 local terms energy: -118.944648 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -14.597 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: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -351.677942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.677942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.677942 (E_RNA) where: Base-Base interactions energy: -251.370 where: short stacking energy: -110.416 Base-Backbone interact. energy: -0.208 local terms energy: -100.099749 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -22.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -343.807572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.807572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.807572 (E_RNA) where: Base-Base interactions energy: -240.003 where: short stacking energy: -110.241 Base-Backbone interact. energy: -0.301 local terms energy: -103.503821 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -29.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -246.154041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.154041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.154041 (E_RNA) where: Base-Base interactions energy: -162.586 where: short stacking energy: -78.998 Base-Backbone interact. energy: -0.160 local terms energy: -83.407359 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -9.431 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -20.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -485.721204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.721204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.721204 (E_RNA) where: Base-Base interactions energy: -349.754 where: short stacking energy: -144.032 Base-Backbone interact. energy: -0.607 local terms energy: -135.359806 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -38.750 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: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -469.160015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.160015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.160015 (E_RNA) where: Base-Base interactions energy: -331.866 where: short stacking energy: -138.693 Base-Backbone interact. energy: -0.132 local terms energy: -137.161874 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -463.726816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.726816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.726816 (E_RNA) where: Base-Base interactions energy: -322.926 where: short stacking energy: -118.500 Base-Backbone interact. energy: -0.164 local terms energy: -140.636467 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -38.023 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: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -453.769052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.769052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.769052 (E_RNA) where: Base-Base interactions energy: -319.119 where: short stacking energy: -117.913 Base-Backbone interact. energy: -0.275 local terms energy: -134.375221 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -18.167 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: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -414.096598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.096598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.096598 (E_RNA) where: Base-Base interactions energy: -295.057 where: short stacking energy: -120.614 Base-Backbone interact. energy: -0.444 local terms energy: -118.595631 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -33.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -430.875727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.875727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.875727 (E_RNA) where: Base-Base interactions energy: -304.030 where: short stacking energy: -122.914 Base-Backbone interact. energy: -0.014 local terms energy: -126.830820 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -359.604259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.604259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.604259 (E_RNA) where: Base-Base interactions energy: -242.004 where: short stacking energy: -106.379 Base-Backbone interact. energy: -0.197 local terms energy: -117.403286 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -28.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -363.882623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.882623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.882623 (E_RNA) where: Base-Base interactions energy: -240.990 where: short stacking energy: -109.709 Base-Backbone interact. energy: -0.757 local terms energy: -122.134890 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -26.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -326.164770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.164770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.164770 (E_RNA) where: Base-Base interactions energy: -211.575 where: short stacking energy: -98.044 Base-Backbone interact. energy: -0.432 local terms energy: -114.158182 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -24.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -289.696230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.696230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.696230 (E_RNA) where: Base-Base interactions energy: -195.968 where: short stacking energy: -94.193 Base-Backbone interact. energy: -1.139 local terms energy: -92.589298 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -13.802 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: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -473.679797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.679797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.679797 (E_RNA) where: Base-Base interactions energy: -331.716 where: short stacking energy: -136.337 Base-Backbone interact. energy: -0.003 local terms energy: -141.960350 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -468.684492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.684492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.684492 (E_RNA) where: Base-Base interactions energy: -327.466 where: short stacking energy: -136.505 Base-Backbone interact. energy: -0.507 local terms energy: -140.710826 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -463.849309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.849309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.849309 (E_RNA) where: Base-Base interactions energy: -326.599 where: short stacking energy: -129.551 Base-Backbone interact. energy: -0.394 local terms energy: -136.855858 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -453.519261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.519261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.519261 (E_RNA) where: Base-Base interactions energy: -330.172 where: short stacking energy: -135.005 Base-Backbone interact. energy: -0.862 local terms energy: -122.485308 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -441.887536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.887536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.887536 (E_RNA) where: Base-Base interactions energy: -304.326 where: short stacking energy: -120.030 Base-Backbone interact. energy: -0.218 local terms energy: -137.343181 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -35.866 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: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -414.704511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.704511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.704511 (E_RNA) where: Base-Base interactions energy: -293.131 where: short stacking energy: -129.585 Base-Backbone interact. energy: 0.804 local terms energy: -122.377857 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -370.666189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.666189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.666189 (E_RNA) where: Base-Base interactions energy: -244.433 where: short stacking energy: -106.303 Base-Backbone interact. energy: -0.057 local terms energy: -126.176574 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -29.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -352.827741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.827741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.827741 (E_RNA) where: Base-Base interactions energy: -235.306 where: short stacking energy: -102.617 Base-Backbone interact. energy: -0.104 local terms energy: -117.417661 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -27.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -259.152982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.152982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.152982 (E_RNA) where: Base-Base interactions energy: -160.640 where: short stacking energy: -73.508 Base-Backbone interact. energy: -0.318 local terms energy: -98.194927 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -11.671 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: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -370.151727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.151727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.151727 (E_RNA) where: Base-Base interactions energy: -255.760 where: short stacking energy: -108.477 Base-Backbone interact. energy: -0.330 local terms energy: -114.061220 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -10.228 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: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -484.027108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.027108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.027108 (E_RNA) where: Base-Base interactions energy: -336.692 where: short stacking energy: -135.838 Base-Backbone interact. energy: -0.281 local terms energy: -147.054789 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -472.442610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.442610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.442610 (E_RNA) where: Base-Base interactions energy: -332.739 where: short stacking energy: -136.851 Base-Backbone interact. energy: -0.005 local terms energy: -139.698691 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -466.336364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.336364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.336364 (E_RNA) where: Base-Base interactions energy: -325.558 where: short stacking energy: -130.955 Base-Backbone interact. energy: -0.294 local terms energy: -140.484177 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -35.395 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: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -439.423193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.423193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.423193 (E_RNA) where: Base-Base interactions energy: -303.446 where: short stacking energy: -120.859 Base-Backbone interact. energy: -0.720 local terms energy: -135.257693 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -463.621063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.621063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.621063 (E_RNA) where: Base-Base interactions energy: -328.328 where: short stacking energy: -136.708 Base-Backbone interact. energy: -0.054 local terms energy: -135.239388 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -40.479 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: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -365.020390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.020390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.020390 (E_RNA) where: Base-Base interactions energy: -256.290 where: short stacking energy: -106.395 Base-Backbone interact. energy: 0.461 local terms energy: -109.191550 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -363.281255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.281255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.281255 (E_RNA) where: Base-Base interactions energy: -263.875 where: short stacking energy: -101.418 Base-Backbone interact. energy: -0.301 local terms energy: -99.105666 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -23.779 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: 477 Temperature: 1.250000 Total energy: -358.605138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.605138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.605138 (E_RNA) where: Base-Base interactions energy: -244.765 where: short stacking energy: -115.279 Base-Backbone interact. energy: -0.125 local terms energy: -113.715005 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -18.789 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: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -206.598598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.598598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.598598 (E_RNA) where: Base-Base interactions energy: -123.928 where: short stacking energy: -61.974 Base-Backbone interact. energy: -0.492 local terms energy: -82.178640 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -5.208 tors. eta vs tors. theta energy: -12.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -365.325780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.325780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.325780 (E_RNA) where: Base-Base interactions energy: -248.132 where: short stacking energy: -109.584 Base-Backbone interact. energy: -0.856 local terms energy: -116.336949 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -24.941 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: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -476.388717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.388717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.388717 (E_RNA) where: Base-Base interactions energy: -329.495 where: short stacking energy: -140.825 Base-Backbone interact. energy: -0.910 local terms energy: -145.983413 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -478.053327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.053327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.053327 (E_RNA) where: Base-Base interactions energy: -330.003 where: short stacking energy: -134.354 Base-Backbone interact. energy: 0.026 local terms energy: -148.076671 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -37.731 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: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -466.594016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.594016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.594016 (E_RNA) where: Base-Base interactions energy: -320.294 where: short stacking energy: -133.355 Base-Backbone interact. energy: -0.008 local terms energy: -146.291445 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -43.244 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: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -466.907889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.907889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.907889 (E_RNA) where: Base-Base interactions energy: -324.056 where: short stacking energy: -133.615 Base-Backbone interact. energy: -0.577 local terms energy: -142.275486 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -18.052 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: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -446.703274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.703274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.703274 (E_RNA) where: Base-Base interactions energy: -316.739 where: short stacking energy: -125.966 Base-Backbone interact. energy: -0.683 local terms energy: -129.280876 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -19.863 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: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -356.532711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.532711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.532711 (E_RNA) where: Base-Base interactions energy: -247.587 where: short stacking energy: -104.193 Base-Backbone interact. energy: -0.468 local terms energy: -108.478292 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -19.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -391.628626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.628626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.628626 (E_RNA) where: Base-Base interactions energy: -277.092 where: short stacking energy: -117.332 Base-Backbone interact. energy: -0.682 local terms energy: -113.854701 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -27.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -362.902934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.902934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.902934 (E_RNA) where: Base-Base interactions energy: -257.151 where: short stacking energy: -118.574 Base-Backbone interact. energy: 0.580 local terms energy: -106.331882 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -29.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -341.959723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.959723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.959723 (E_RNA) where: Base-Base interactions energy: -238.996 where: short stacking energy: -105.944 Base-Backbone interact. energy: -2.153 local terms energy: -100.810850 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -23.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -193.338560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.338560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.338560 (E_RNA) where: Base-Base interactions energy: -112.284 where: short stacking energy: -46.757 Base-Backbone interact. energy: -0.798 local terms energy: -80.256043 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -3.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -479.180866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.180866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.180866 (E_RNA) where: Base-Base interactions energy: -333.640 where: short stacking energy: -136.828 Base-Backbone interact. energy: -0.035 local terms energy: -145.505735 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -39.435 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: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -468.716612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.716612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.716612 (E_RNA) where: Base-Base interactions energy: -340.744 where: short stacking energy: -143.485 Base-Backbone interact. energy: -0.701 local terms energy: -127.272076 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -466.541831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.541831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.541831 (E_RNA) where: Base-Base interactions energy: -327.942 where: short stacking energy: -143.481 Base-Backbone interact. energy: -0.086 local terms energy: -138.514248 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -459.646427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.646427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.646427 (E_RNA) where: Base-Base interactions energy: -316.283 where: short stacking energy: -126.215 Base-Backbone interact. energy: -0.013 local terms energy: -143.350820 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -448.251129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.251129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.251129 (E_RNA) where: Base-Base interactions energy: -314.992 where: short stacking energy: -135.834 Base-Backbone interact. energy: -0.042 local terms energy: -133.217484 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -37.744 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: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -387.433671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.433671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.433671 (E_RNA) where: Base-Base interactions energy: -266.601 where: short stacking energy: -107.668 Base-Backbone interact. energy: 0.102 local terms energy: -120.934853 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -30.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -354.808698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.808698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.808698 (E_RNA) where: Base-Base interactions energy: -251.820 where: short stacking energy: -105.962 Base-Backbone interact. energy: -0.159 local terms energy: -102.829447 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -364.339823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.339823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.339823 (E_RNA) where: Base-Base interactions energy: -249.162 where: short stacking energy: -105.714 Base-Backbone interact. energy: 1.042 local terms energy: -116.219995 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -28.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -347.433514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.433514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.433514 (E_RNA) where: Base-Base interactions energy: -248.191 where: short stacking energy: -105.373 Base-Backbone interact. energy: 0.553 local terms energy: -99.795681 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -24.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -189.756404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.756404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.756404 (E_RNA) where: Base-Base interactions energy: -118.333 where: short stacking energy: -61.445 Base-Backbone interact. energy: 0.682 local terms energy: -72.105324 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -10.943 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: 1.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -479.421563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.421563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.421563 (E_RNA) where: Base-Base interactions energy: -329.886 where: short stacking energy: -133.122 Base-Backbone interact. energy: -0.032 local terms energy: -149.503414 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -36.600 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: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -466.898621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.898621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.898621 (E_RNA) where: Base-Base interactions energy: -326.106 where: short stacking energy: -123.754 Base-Backbone interact. energy: -0.374 local terms energy: -140.418655 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -450.381754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.381754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.381754 (E_RNA) where: Base-Base interactions energy: -314.731 where: short stacking energy: -132.175 Base-Backbone interact. energy: -0.439 local terms energy: -135.211478 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -37.345 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: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -460.471066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.471066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.471066 (E_RNA) where: Base-Base interactions energy: -321.972 where: short stacking energy: -132.244 Base-Backbone interact. energy: -0.568 local terms energy: -137.930918 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -451.860411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.860411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.860411 (E_RNA) where: Base-Base interactions energy: -319.229 where: short stacking energy: -130.834 Base-Backbone interact. energy: -0.007 local terms energy: -132.624442 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -374.712335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.712335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.712335 (E_RNA) where: Base-Base interactions energy: -250.795 where: short stacking energy: -113.702 Base-Backbone interact. energy: -0.042 local terms energy: -123.875930 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -32.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -358.838817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.838817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.838817 (E_RNA) where: Base-Base interactions energy: -245.916 where: short stacking energy: -110.636 Base-Backbone interact. energy: 1.959 local terms energy: -114.882623 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -343.794696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.794696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.794696 (E_RNA) where: Base-Base interactions energy: -231.734 where: short stacking energy: -98.242 Base-Backbone interact. energy: -1.856 local terms energy: -110.204290 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -15.854 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: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -395.544754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.544754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.544754 (E_RNA) where: Base-Base interactions energy: -281.113 where: short stacking energy: -104.018 Base-Backbone interact. energy: -0.073 local terms energy: -114.358656 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -253.651283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.651283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.651283 (E_RNA) where: Base-Base interactions energy: -167.239 where: short stacking energy: -79.986 Base-Backbone interact. energy: -0.649 local terms energy: -85.762640 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -13.885 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: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -474.215032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.215032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.215032 (E_RNA) where: Base-Base interactions energy: -333.685 where: short stacking energy: -134.274 Base-Backbone interact. energy: -0.664 local terms energy: -139.866317 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -474.286502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.286502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.286502 (E_RNA) where: Base-Base interactions energy: -338.332 where: short stacking energy: -141.875 Base-Backbone interact. energy: 0.178 local terms energy: -136.132251 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -17.313 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: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -465.084822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.084822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.084822 (E_RNA) where: Base-Base interactions energy: -331.446 where: short stacking energy: -138.162 Base-Backbone interact. energy: -0.091 local terms energy: -133.547848 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -446.385202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.385202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.385202 (E_RNA) where: Base-Base interactions energy: -318.378 where: short stacking energy: -125.491 Base-Backbone interact. energy: -0.127 local terms energy: -127.879738 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -444.824210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.824210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.824210 (E_RNA) where: Base-Base interactions energy: -318.117 where: short stacking energy: -137.109 Base-Backbone interact. energy: -0.797 local terms energy: -125.910346 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -39.184 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: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -378.041816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.041816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.041816 (E_RNA) where: Base-Base interactions energy: -265.318 where: short stacking energy: -102.813 Base-Backbone interact. energy: -0.160 local terms energy: -112.564151 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -29.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -363.015851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.015851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.015851 (E_RNA) where: Base-Base interactions energy: -240.861 where: short stacking energy: -108.081 Base-Backbone interact. energy: 0.717 local terms energy: -122.871163 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -29.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -354.885717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.885717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.885717 (E_RNA) where: Base-Base interactions energy: -252.220 where: short stacking energy: -112.904 Base-Backbone interact. energy: -0.010 local terms energy: -102.655296 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -24.399 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: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -346.238186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.238186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.238186 (E_RNA) where: Base-Base interactions energy: -223.819 where: short stacking energy: -101.681 Base-Backbone interact. energy: 0.269 local terms energy: -122.688259 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -29.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -277.441784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.441784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.441784 (E_RNA) where: Base-Base interactions energy: -183.784 where: short stacking energy: -79.825 Base-Backbone interact. energy: -0.369 local terms energy: -93.288248 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -13.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -476.833308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.833308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.833308 (E_RNA) where: Base-Base interactions energy: -329.664 where: short stacking energy: -139.408 Base-Backbone interact. energy: -0.478 local terms energy: -146.691110 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -465.597226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.597226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.597226 (E_RNA) where: Base-Base interactions energy: -328.427 where: short stacking energy: -139.942 Base-Backbone interact. energy: -0.168 local terms energy: -137.002638 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -473.412174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.412174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.412174 (E_RNA) where: Base-Base interactions energy: -326.068 where: short stacking energy: -140.185 Base-Backbone interact. energy: -0.504 local terms energy: -146.839641 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -41.987 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: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -471.938969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.938969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.938969 (E_RNA) where: Base-Base interactions energy: -328.584 where: short stacking energy: -131.116 Base-Backbone interact. energy: -0.351 local terms energy: -143.004103 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -447.553607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.553607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.553607 (E_RNA) where: Base-Base interactions energy: -315.528 where: short stacking energy: -137.295 Base-Backbone interact. energy: -0.805 local terms energy: -131.220384 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -37.538 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: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -370.037880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.037880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.037880 (E_RNA) where: Base-Base interactions energy: -261.543 where: short stacking energy: -101.793 Base-Backbone interact. energy: -0.403 local terms energy: -108.091301 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -28.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -365.680485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.680485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.680485 (E_RNA) where: Base-Base interactions energy: -243.591 where: short stacking energy: -107.964 Base-Backbone interact. energy: -0.401 local terms energy: -121.688673 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -34.208 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: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -360.525587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.525587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.525587 (E_RNA) where: Base-Base interactions energy: -250.652 where: short stacking energy: -113.977 Base-Backbone interact. energy: 0.713 local terms energy: -110.587469 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -23.269 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: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -340.143969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.143969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.143969 (E_RNA) where: Base-Base interactions energy: -228.916 where: short stacking energy: -99.490 Base-Backbone interact. energy: 7.201 local terms energy: -118.428239 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -26.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -270.554028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.554028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.554028 (E_RNA) where: Base-Base interactions energy: -169.832 where: short stacking energy: -76.227 Base-Backbone interact. energy: -0.199 local terms energy: -100.522730 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -16.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -482.570034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.570034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.570034 (E_RNA) where: Base-Base interactions energy: -344.986 where: short stacking energy: -130.646 Base-Backbone interact. energy: -0.346 local terms energy: -137.238034 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -36.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -467.862599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.862599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.862599 (E_RNA) where: Base-Base interactions energy: -331.377 where: short stacking energy: -137.733 Base-Backbone interact. energy: -0.043 local terms energy: -136.442825 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -20.087 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: 483 Temperature: 1.000000 Total energy: -458.980975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.980975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.980975 (E_RNA) where: Base-Base interactions energy: -324.976 where: short stacking energy: -127.845 Base-Backbone interact. energy: 0.768 local terms energy: -134.773248 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -457.774589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.774589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.774589 (E_RNA) where: Base-Base interactions energy: -313.815 where: short stacking energy: -127.107 Base-Backbone interact. energy: -1.813 local terms energy: -142.147067 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -40.391 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: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -441.148273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.148273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.148273 (E_RNA) where: Base-Base interactions energy: -305.786 where: short stacking energy: -125.435 Base-Backbone interact. energy: -0.886 local terms energy: -134.476653 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -374.010908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.010908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.010908 (E_RNA) where: Base-Base interactions energy: -258.709 where: short stacking energy: -119.594 Base-Backbone interact. energy: -0.509 local terms energy: -114.792979 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -31.537 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: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -358.007546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.007546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.007546 (E_RNA) where: Base-Base interactions energy: -240.911 where: short stacking energy: -106.528 Base-Backbone interact. energy: -0.385 local terms energy: -116.712076 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -25.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -343.409914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.409914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.409914 (E_RNA) where: Base-Base interactions energy: -239.840 where: short stacking energy: -103.293 Base-Backbone interact. energy: 0.917 local terms energy: -104.486495 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -17.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -326.554095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.554095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.554095 (E_RNA) where: Base-Base interactions energy: -220.313 where: short stacking energy: -98.523 Base-Backbone interact. energy: -0.510 local terms energy: -105.731339 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -27.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -265.206099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.206099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.206099 (E_RNA) where: Base-Base interactions energy: -172.363 where: short stacking energy: -83.912 Base-Backbone interact. energy: 0.928 local terms energy: -93.771638 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -11.949 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: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -471.028589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.028589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.028589 (E_RNA) where: Base-Base interactions energy: -331.081 where: short stacking energy: -137.471 Base-Backbone interact. energy: -0.080 local terms energy: -139.867370 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -466.466602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.466602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.466602 (E_RNA) where: Base-Base interactions energy: -330.761 where: short stacking energy: -139.067 Base-Backbone interact. energy: -0.242 local terms energy: -135.463923 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -38.023 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: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -467.950051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.950051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.950051 (E_RNA) where: Base-Base interactions energy: -323.381 where: short stacking energy: -135.732 Base-Backbone interact. energy: -0.041 local terms energy: -144.528174 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -39.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -447.735916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.735916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.735916 (E_RNA) where: Base-Base interactions energy: -320.293 where: short stacking energy: -120.725 Base-Backbone interact. energy: -0.416 local terms energy: -127.026202 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -34.301 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: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -445.847403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.847403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.847403 (E_RNA) where: Base-Base interactions energy: -327.153 where: short stacking energy: -133.966 Base-Backbone interact. energy: -0.225 local terms energy: -118.468875 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -36.781 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: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -375.432675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.432675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.432675 (E_RNA) where: Base-Base interactions energy: -258.248 where: short stacking energy: -117.866 Base-Backbone interact. energy: 0.530 local terms energy: -117.714976 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -25.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -358.246331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.246331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.246331 (E_RNA) where: Base-Base interactions energy: -231.694 where: short stacking energy: -105.523 Base-Backbone interact. energy: -0.108 local terms energy: -126.444278 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -18.651 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: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -379.799269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.799269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.799269 (E_RNA) where: Base-Base interactions energy: -262.342 where: short stacking energy: -110.693 Base-Backbone interact. energy: -0.008 local terms energy: -117.448475 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -31.400 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: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -312.864653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.864653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.864653 (E_RNA) where: Base-Base interactions energy: -215.364 where: short stacking energy: -107.673 Base-Backbone interact. energy: -0.768 local terms energy: -96.732888 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -190.932777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.932777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.932777 (E_RNA) where: Base-Base interactions energy: -97.679 where: short stacking energy: -50.665 Base-Backbone interact. energy: -0.321 local terms energy: -92.933104 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -472.880338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.880338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.880338 (E_RNA) where: Base-Base interactions energy: -330.139 where: short stacking energy: -136.982 Base-Backbone interact. energy: -0.070 local terms energy: -142.671702 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -464.978959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.978959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.978959 (E_RNA) where: Base-Base interactions energy: -329.277 where: short stacking energy: -132.874 Base-Backbone interact. energy: -0.346 local terms energy: -135.356446 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -462.571251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.571251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.571251 (E_RNA) where: Base-Base interactions energy: -322.742 where: short stacking energy: -135.059 Base-Backbone interact. energy: -0.009 local terms energy: -139.819993 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -40.359 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: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -464.030810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.030810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.030810 (E_RNA) where: Base-Base interactions energy: -329.707 where: short stacking energy: -133.345 Base-Backbone interact. energy: -1.085 local terms energy: -133.238880 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -445.273924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.273924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.273924 (E_RNA) where: Base-Base interactions energy: -321.159 where: short stacking energy: -136.987 Base-Backbone interact. energy: -0.217 local terms energy: -123.898280 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -38.043 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: 485 Temperature: 1.150000 Total energy: -371.188842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.188842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.188842 (E_RNA) where: Base-Base interactions energy: -250.765 where: short stacking energy: -118.720 Base-Backbone interact. energy: -0.261 local terms energy: -120.163423 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -33.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -368.779472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.779472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.779472 (E_RNA) where: Base-Base interactions energy: -231.872 where: short stacking energy: -106.645 Base-Backbone interact. energy: -0.805 local terms energy: -136.102093 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -330.946160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.946160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.946160 (E_RNA) where: Base-Base interactions energy: -233.367 where: short stacking energy: -103.058 Base-Backbone interact. energy: -1.028 local terms energy: -96.551139 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -16.588 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: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -289.943758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.943758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.943758 (E_RNA) where: Base-Base interactions energy: -180.359 where: short stacking energy: -87.829 Base-Backbone interact. energy: -0.455 local terms energy: -109.130121 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -22.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -241.461943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.461943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.461943 (E_RNA) where: Base-Base interactions energy: -152.350 where: short stacking energy: -75.209 Base-Backbone interact. energy: -0.813 local terms energy: -88.299023 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -5.585 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: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -477.830840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.830840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.830840 (E_RNA) where: Base-Base interactions energy: -334.409 where: short stacking energy: -142.008 Base-Backbone interact. energy: -0.460 local terms energy: -142.962398 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -19.131 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: 486 Temperature: 0.950000 Total energy: -476.202501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.202501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.202501 (E_RNA) where: Base-Base interactions energy: -340.082 where: short stacking energy: -138.783 Base-Backbone interact. energy: -0.712 local terms energy: -135.409147 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -18.759 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: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -463.061270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.061270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.061270 (E_RNA) where: Base-Base interactions energy: -328.678 where: short stacking energy: -128.904 Base-Backbone interact. energy: -0.132 local terms energy: -134.251486 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -21.232 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: 4, replica: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -473.463747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.463747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.463747 (E_RNA) where: Base-Base interactions energy: -325.273 where: short stacking energy: -128.698 Base-Backbone interact. energy: -0.358 local terms energy: -147.832873 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -442.867963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.867963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.867963 (E_RNA) where: Base-Base interactions energy: -304.472 where: short stacking energy: -133.722 Base-Backbone interact. energy: -0.109 local terms energy: -138.286942 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -37.453 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: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -391.586115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.586115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.586115 (E_RNA) where: Base-Base interactions energy: -264.000 where: short stacking energy: -113.725 Base-Backbone interact. energy: -0.719 local terms energy: -126.867403 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -349.004279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.004279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.004279 (E_RNA) where: Base-Base interactions energy: -231.069 where: short stacking energy: -111.574 Base-Backbone interact. energy: -0.299 local terms energy: -117.636568 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -29.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -367.142549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.142549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.142549 (E_RNA) where: Base-Base interactions energy: -238.808 where: short stacking energy: -110.812 Base-Backbone interact. energy: -1.902 local terms energy: -126.431630 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -18.180 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: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -293.965274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.965274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.965274 (E_RNA) where: Base-Base interactions energy: -208.017 where: short stacking energy: -96.536 Base-Backbone interact. energy: -0.346 local terms energy: -85.602047 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -22.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -242.087679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.087679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.087679 (E_RNA) where: Base-Base interactions energy: -151.743 where: short stacking energy: -73.218 Base-Backbone interact. energy: -0.252 local terms energy: -90.093032 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -16.587 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: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -470.678586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.678586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.678586 (E_RNA) where: Base-Base interactions energy: -342.659 where: short stacking energy: -139.276 Base-Backbone interact. energy: -0.114 local terms energy: -127.905670 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -18.456 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: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -475.346957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.346957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.346957 (E_RNA) where: Base-Base interactions energy: -340.227 where: short stacking energy: -141.428 Base-Backbone interact. energy: -0.006 local terms energy: -135.113640 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -39.435 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: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -453.957947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.957947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.957947 (E_RNA) where: Base-Base interactions energy: -314.467 where: short stacking energy: -132.151 Base-Backbone interact. energy: -0.844 local terms energy: -138.646770 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -455.617504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.617504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.617504 (E_RNA) where: Base-Base interactions energy: -317.710 where: short stacking energy: -132.196 Base-Backbone interact. energy: -0.145 local terms energy: -137.762867 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -438.444473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.444473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.444473 (E_RNA) where: Base-Base interactions energy: -316.059 where: short stacking energy: -119.254 Base-Backbone interact. energy: -0.409 local terms energy: -121.976486 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -16.109 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: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -380.995869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.995869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.995869 (E_RNA) where: Base-Base interactions energy: -250.834 where: short stacking energy: -105.441 Base-Backbone interact. energy: -0.666 local terms energy: -129.495456 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -367.171177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.171177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.171177 (E_RNA) where: Base-Base interactions energy: -252.158 where: short stacking energy: -111.763 Base-Backbone interact. energy: 1.084 local terms energy: -116.097026 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -27.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -365.942195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.942195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.942195 (E_RNA) where: Base-Base interactions energy: -264.750 where: short stacking energy: -115.018 Base-Backbone interact. energy: -0.465 local terms energy: -100.726962 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -31.371 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: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -282.516132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.516132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.516132 (E_RNA) where: Base-Base interactions energy: -182.938 where: short stacking energy: -76.472 Base-Backbone interact. energy: -0.757 local terms energy: -98.820484 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -12.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -243.323245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.323245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.323245 (E_RNA) where: Base-Base interactions energy: -139.625 where: short stacking energy: -55.341 Base-Backbone interact. energy: -0.125 local terms energy: -103.572525 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -6.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -472.539900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.539900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.539900 (E_RNA) where: Base-Base interactions energy: -330.457 where: short stacking energy: -136.951 Base-Backbone interact. energy: -0.009 local terms energy: -142.073710 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -38.597 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: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -464.437532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.437532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.437532 (E_RNA) where: Base-Base interactions energy: -328.438 where: short stacking energy: -130.257 Base-Backbone interact. energy: -0.561 local terms energy: -135.437784 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -14.685 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: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -466.350146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.350146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.350146 (E_RNA) where: Base-Base interactions energy: -334.011 where: short stacking energy: -136.567 Base-Backbone interact. energy: -0.296 local terms energy: -132.042963 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -456.073697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.073697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.073697 (E_RNA) where: Base-Base interactions energy: -322.457 where: short stacking energy: -136.472 Base-Backbone interact. energy: -0.255 local terms energy: -133.361092 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -433.144062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.144062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.144062 (E_RNA) where: Base-Base interactions energy: -318.140 where: short stacking energy: -134.681 Base-Backbone interact. energy: -0.019 local terms energy: -114.984958 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -380.054980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.054980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.054980 (E_RNA) where: Base-Base interactions energy: -256.555 where: short stacking energy: -122.685 Base-Backbone interact. energy: 0.924 local terms energy: -124.423449 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -35.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -376.049069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.049069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.049069 (E_RNA) where: Base-Base interactions energy: -257.158 where: short stacking energy: -112.268 Base-Backbone interact. energy: 0.911 local terms energy: -119.802777 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -34.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -372.446848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.446848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.446848 (E_RNA) where: Base-Base interactions energy: -247.600 where: short stacking energy: -110.577 Base-Backbone interact. energy: -0.714 local terms energy: -124.132576 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -31.829 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: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -259.257697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.257697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.257697 (E_RNA) where: Base-Base interactions energy: -164.074 where: short stacking energy: -71.251 Base-Backbone interact. energy: -0.114 local terms energy: -95.069691 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -14.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -213.175668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.175668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.175668 (E_RNA) where: Base-Base interactions energy: -122.166 where: short stacking energy: -58.796 Base-Backbone interact. energy: -0.461 local terms energy: -90.548318 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -3.201 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: 489 Temperature: 0.900000 Total energy: -479.029152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.029152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.029152 (E_RNA) where: Base-Base interactions energy: -333.041 where: short stacking energy: -140.074 Base-Backbone interact. energy: -1.259 local terms energy: -144.729133 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -40.013 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: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -473.888373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.888373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.888373 (E_RNA) where: Base-Base interactions energy: -335.119 where: short stacking energy: -142.198 Base-Backbone interact. energy: -0.002 local terms energy: -138.767106 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -20.016 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: 3, replica: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -470.489952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.489952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.489952 (E_RNA) where: Base-Base interactions energy: -339.228 where: short stacking energy: -141.870 Base-Backbone interact. energy: -0.338 local terms energy: -130.923633 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -38.942 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: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -450.873303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.873303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.873303 (E_RNA) where: Base-Base interactions energy: -313.065 where: short stacking energy: -130.920 Base-Backbone interact. energy: -0.500 local terms energy: -137.308969 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -40.093 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: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -442.383066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.383066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.383066 (E_RNA) where: Base-Base interactions energy: -319.447 where: short stacking energy: -122.889 Base-Backbone interact. energy: -0.212 local terms energy: -122.723836 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -31.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -428.494479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.494479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.494479 (E_RNA) where: Base-Base interactions energy: -297.841 where: short stacking energy: -118.634 Base-Backbone interact. energy: -0.031 local terms energy: -130.622328 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -359.419690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.419690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.419690 (E_RNA) where: Base-Base interactions energy: -242.245 where: short stacking energy: -113.613 Base-Backbone interact. energy: -0.135 local terms energy: -117.040215 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -31.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -354.654392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.654392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.654392 (E_RNA) where: Base-Base interactions energy: -245.792 where: short stacking energy: -109.351 Base-Backbone interact. energy: 1.466 local terms energy: -110.328022 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -22.683 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: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -266.021633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.021633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.021633 (E_RNA) where: Base-Base interactions energy: -157.789 where: short stacking energy: -71.927 Base-Backbone interact. energy: -0.997 local terms energy: -107.235967 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -9.781 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: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -210.139094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.139094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.139094 (E_RNA) where: Base-Base interactions energy: -120.195 where: short stacking energy: -67.914 Base-Backbone interact. energy: -0.507 local terms energy: -89.436704 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -7.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -475.690433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.690433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.690433 (E_RNA) where: Base-Base interactions energy: -335.094 where: short stacking energy: -135.140 Base-Backbone interact. energy: -0.256 local terms energy: -140.340896 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -18.312 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: 490 Temperature: 0.950000 Total energy: -478.674484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.674484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.674484 (E_RNA) where: Base-Base interactions energy: -329.329 where: short stacking energy: -142.341 Base-Backbone interact. energy: -1.457 local terms energy: -147.887878 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -39.182 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: 6 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -458.351526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.351526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.351526 (E_RNA) where: Base-Base interactions energy: -323.689 where: short stacking energy: -138.171 Base-Backbone interact. energy: -0.382 local terms energy: -134.280197 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -454.274851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.274851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.274851 (E_RNA) where: Base-Base interactions energy: -317.356 where: short stacking energy: -128.585 Base-Backbone interact. energy: 0.709 local terms energy: -137.627523 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -436.571884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.571884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.571884 (E_RNA) where: Base-Base interactions energy: -308.097 where: short stacking energy: -124.542 Base-Backbone interact. energy: -0.478 local terms energy: -127.996956 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -31.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -409.133948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.133948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.133948 (E_RNA) where: Base-Base interactions energy: -272.716 where: short stacking energy: -127.153 Base-Backbone interact. energy: 0.209 local terms energy: -136.626425 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -38.722 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: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -364.155524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.155524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.155524 (E_RNA) where: Base-Base interactions energy: -251.628 where: short stacking energy: -119.897 Base-Backbone interact. energy: -0.081 local terms energy: -112.446573 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -14.021 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: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -350.116699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.116699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.116699 (E_RNA) where: Base-Base interactions energy: -245.380 where: short stacking energy: -100.473 Base-Backbone interact. energy: 0.820 local terms energy: -105.557155 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -20.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -241.448707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.448707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.448707 (E_RNA) where: Base-Base interactions energy: -155.009 where: short stacking energy: -75.871 Base-Backbone interact. energy: -0.356 local terms energy: -86.083728 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -5.925 tors. eta vs tors. theta energy: -12.878 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: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -212.541066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.541066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.541066 (E_RNA) where: Base-Base interactions energy: -116.579 where: short stacking energy: -61.859 Base-Backbone interact. energy: -0.510 local terms energy: -95.451920 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -11.364 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: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -472.679115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.679115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.679115 (E_RNA) where: Base-Base interactions energy: -332.455 where: short stacking energy: -140.050 Base-Backbone interact. energy: -0.144 local terms energy: -140.079939 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -464.730802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.730802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.730802 (E_RNA) where: Base-Base interactions energy: -322.089 where: short stacking energy: -136.436 Base-Backbone interact. energy: -0.006 local terms energy: -142.636142 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -41.401 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: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -461.171180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.171180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.171180 (E_RNA) where: Base-Base interactions energy: -330.620 where: short stacking energy: -129.462 Base-Backbone interact. energy: -0.020 local terms energy: -130.531082 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -448.299771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.299771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.299771 (E_RNA) where: Base-Base interactions energy: -314.366 where: short stacking energy: -137.792 Base-Backbone interact. energy: -0.226 local terms energy: -133.707091 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -435.257458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.257458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.257458 (E_RNA) where: Base-Base interactions energy: -316.119 where: short stacking energy: -122.569 Base-Backbone interact. energy: -0.878 local terms energy: -118.260774 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -32.502 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: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -365.148137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.148137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.148137 (E_RNA) where: Base-Base interactions energy: -253.077 where: short stacking energy: -120.059 Base-Backbone interact. energy: -0.176 local terms energy: -111.894875 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -382.669711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.669711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.669711 (E_RNA) where: Base-Base interactions energy: -267.706 where: short stacking energy: -108.913 Base-Backbone interact. energy: -0.552 local terms energy: -114.412152 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -19.694 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: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -348.638809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.638809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.638809 (E_RNA) where: Base-Base interactions energy: -231.548 where: short stacking energy: -102.200 Base-Backbone interact. energy: -0.521 local terms energy: -116.569923 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -25.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -236.024436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.024436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.024436 (E_RNA) where: Base-Base interactions energy: -148.404 where: short stacking energy: -69.377 Base-Backbone interact. energy: -0.085 local terms energy: -87.535292 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -7.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -200.140877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.140877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.140877 (E_RNA) where: Base-Base interactions energy: -113.935 where: short stacking energy: -55.505 Base-Backbone interact. energy: -0.213 local terms energy: -85.993333 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -11.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -472.332918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.332918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.332918 (E_RNA) where: Base-Base interactions energy: -324.550 where: short stacking energy: -123.748 Base-Backbone interact. energy: -0.040 local terms energy: -147.742564 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -472.275669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.275669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.275669 (E_RNA) where: Base-Base interactions energy: -332.142 where: short stacking energy: -139.833 Base-Backbone interact. energy: -0.034 local terms energy: -140.099745 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -445.708347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.708347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.708347 (E_RNA) where: Base-Base interactions energy: -306.542 where: short stacking energy: -130.731 Base-Backbone interact. energy: 0.116 local terms energy: -139.281558 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -449.151942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.151942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.151942 (E_RNA) where: Base-Base interactions energy: -308.653 where: short stacking energy: -130.709 Base-Backbone interact. energy: -0.004 local terms energy: -140.494841 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -436.493940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.493940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.493940 (E_RNA) where: Base-Base interactions energy: -307.684 where: short stacking energy: -119.664 Base-Backbone interact. energy: -2.186 local terms energy: -126.623493 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -379.077850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.077850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.077850 (E_RNA) where: Base-Base interactions energy: -262.961 where: short stacking energy: -102.420 Base-Backbone interact. energy: -0.480 local terms energy: -115.637067 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -27.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -353.800126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.800126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.800126 (E_RNA) where: Base-Base interactions energy: -242.615 where: short stacking energy: -100.410 Base-Backbone interact. energy: -0.130 local terms energy: -111.055085 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -24.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -352.379969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.379969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.379969 (E_RNA) where: Base-Base interactions energy: -236.955 where: short stacking energy: -108.023 Base-Backbone interact. energy: -0.049 local terms energy: -115.376086 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -23.064 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: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -271.110923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.110923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.110923 (E_RNA) where: Base-Base interactions energy: -172.240 where: short stacking energy: -86.624 Base-Backbone interact. energy: -0.207 local terms energy: -98.663700 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -18.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -208.166880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.166880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.166880 (E_RNA) where: Base-Base interactions energy: -115.831 where: short stacking energy: -62.315 Base-Backbone interact. energy: 2.566 local terms energy: -94.901271 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -8.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -485.860892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.860892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.860892 (E_RNA) where: Base-Base interactions energy: -334.903 where: short stacking energy: -140.654 Base-Backbone interact. energy: -2.076 local terms energy: -148.881932 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -456.456148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.456148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.456148 (E_RNA) where: Base-Base interactions energy: -320.129 where: short stacking energy: -135.367 Base-Backbone interact. energy: -0.547 local terms energy: -135.780130 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -37.502 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: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -466.266690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.266690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.266690 (E_RNA) where: Base-Base interactions energy: -322.126 where: short stacking energy: -138.639 Base-Backbone interact. energy: -0.335 local terms energy: -143.806356 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -36.940 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: 493 Temperature: 1.050000 Total energy: -458.068185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.068185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.068185 (E_RNA) where: Base-Base interactions energy: -321.062 where: short stacking energy: -130.191 Base-Backbone interact. energy: -0.076 local terms energy: -136.929810 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -37.199 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: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -438.270965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.270965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.270965 (E_RNA) where: Base-Base interactions energy: -313.947 where: short stacking energy: -119.653 Base-Backbone interact. energy: -0.139 local terms energy: -124.184294 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -372.502638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.502638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.502638 (E_RNA) where: Base-Base interactions energy: -250.779 where: short stacking energy: -113.710 Base-Backbone interact. energy: -0.286 local terms energy: -121.437756 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -29.159 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: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -364.406123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.406123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.406123 (E_RNA) where: Base-Base interactions energy: -246.835 where: short stacking energy: -107.172 Base-Backbone interact. energy: -0.645 local terms energy: -116.926039 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -28.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -355.167128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.167128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.167128 (E_RNA) where: Base-Base interactions energy: -244.987 where: short stacking energy: -113.935 Base-Backbone interact. energy: -0.292 local terms energy: -109.887752 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -15.702 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: 9, replica: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -252.579222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.579222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.579222 (E_RNA) where: Base-Base interactions energy: -155.415 where: short stacking energy: -85.462 Base-Backbone interact. energy: -0.199 local terms energy: -96.965685 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -16.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -191.196980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.196980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.196980 (E_RNA) where: Base-Base interactions energy: -97.285 where: short stacking energy: -61.827 Base-Backbone interact. energy: -0.290 local terms energy: -93.621743 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -10.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -477.152148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.152148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.152148 (E_RNA) where: Base-Base interactions energy: -342.972 where: short stacking energy: -139.988 Base-Backbone interact. energy: -0.053 local terms energy: -134.127059 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -16.618 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: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -459.701719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.701719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.701719 (E_RNA) where: Base-Base interactions energy: -318.234 where: short stacking energy: -131.915 Base-Backbone interact. energy: -0.007 local terms energy: -141.460450 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -463.648625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.648625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.648625 (E_RNA) where: Base-Base interactions energy: -319.578 where: short stacking energy: -130.721 Base-Backbone interact. energy: -0.694 local terms energy: -143.376796 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -448.644679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.644679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.644679 (E_RNA) where: Base-Base interactions energy: -317.534 where: short stacking energy: -136.939 Base-Backbone interact. energy: -0.609 local terms energy: -130.501404 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -35.318 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: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -444.728435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.728435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.728435 (E_RNA) where: Base-Base interactions energy: -307.742 where: short stacking energy: -122.610 Base-Backbone interact. energy: 1.428 local terms energy: -138.414852 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -37.245 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: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -374.000685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.000685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.000685 (E_RNA) where: Base-Base interactions energy: -249.637 where: short stacking energy: -118.721 Base-Backbone interact. energy: -0.325 local terms energy: -124.038247 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -33.200 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: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -361.112288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.112288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.112288 (E_RNA) where: Base-Base interactions energy: -248.505 where: short stacking energy: -109.524 Base-Backbone interact. energy: -1.416 local terms energy: -111.192017 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -29.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -350.429441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.429441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.429441 (E_RNA) where: Base-Base interactions energy: -228.439 where: short stacking energy: -91.107 Base-Backbone interact. energy: -1.338 local terms energy: -120.652321 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -27.280 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: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -274.954306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.954306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.954306 (E_RNA) where: Base-Base interactions energy: -169.167 where: short stacking energy: -74.977 Base-Backbone interact. energy: -0.026 local terms energy: -105.761380 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -17.653 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: 10, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -181.420624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.420624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.420624 (E_RNA) where: Base-Base interactions energy: -105.604 where: short stacking energy: -64.610 Base-Backbone interact. energy: -1.080 local terms energy: -74.736033 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -4.283 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: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -472.918917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.918917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.918917 (E_RNA) where: Base-Base interactions energy: -325.940 where: short stacking energy: -138.822 Base-Backbone interact. energy: -0.707 local terms energy: -146.271927 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -22.723 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: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -466.089364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.089364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.089364 (E_RNA) where: Base-Base interactions energy: -331.911 where: short stacking energy: -135.679 Base-Backbone interact. energy: -0.024 local terms energy: -134.155050 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -460.006217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.006217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.006217 (E_RNA) where: Base-Base interactions energy: -327.716 where: short stacking energy: -135.845 Base-Backbone interact. energy: -1.258 local terms energy: -131.032844 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -39.941 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: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -453.022917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.022917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.022917 (E_RNA) where: Base-Base interactions energy: -319.925 where: short stacking energy: -130.947 Base-Backbone interact. energy: -0.384 local terms energy: -132.714148 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -441.657000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.657000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.657000 (E_RNA) where: Base-Base interactions energy: -316.154 where: short stacking energy: -131.355 Base-Backbone interact. energy: -1.214 local terms energy: -124.288924 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -35.551 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: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -373.891915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.891915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.891915 (E_RNA) where: Base-Base interactions energy: -256.175 where: short stacking energy: -120.783 Base-Backbone interact. energy: 0.424 local terms energy: -118.141384 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -12.579 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: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -358.378585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.378585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.378585 (E_RNA) where: Base-Base interactions energy: -242.203 where: short stacking energy: -96.984 Base-Backbone interact. energy: 1.615 local terms energy: -117.790411 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -23.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -351.888716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.888716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.888716 (E_RNA) where: Base-Base interactions energy: -239.144 where: short stacking energy: -104.259 Base-Backbone interact. energy: -0.051 local terms energy: -112.694393 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -27.352 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: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -308.824020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.824020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.824020 (E_RNA) where: Base-Base interactions energy: -203.451 where: short stacking energy: -103.043 Base-Backbone interact. energy: 2.638 local terms energy: -108.011385 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -14.776 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: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -178.886089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.886089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.886089 (E_RNA) where: Base-Base interactions energy: -91.309 where: short stacking energy: -47.020 Base-Backbone interact. energy: 1.591 local terms energy: -89.168041 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -7.895 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) out arg RESULTS//1/HIV1_C-672eb745_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -468.055953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.055953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.055953 (E_RNA) where: Base-Base interactions energy: -324.937 where: short stacking energy: -136.743 Base-Backbone interact. energy: -0.002 local terms energy: -143.117206 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -467.536634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.536634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.536634 (E_RNA) where: Base-Base interactions energy: -332.239 where: short stacking energy: -136.869 Base-Backbone interact. energy: 0.047 local terms energy: -135.344452 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -453.763108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.763108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.763108 (E_RNA) where: Base-Base interactions energy: -313.245 where: short stacking energy: -127.201 Base-Backbone interact. energy: -0.053 local terms energy: -140.464688 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -39.395 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: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -454.439577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.439577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.439577 (E_RNA) where: Base-Base interactions energy: -310.403 where: short stacking energy: -129.167 Base-Backbone interact. energy: -0.817 local terms energy: -143.220085 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -443.312277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.312277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.312277 (E_RNA) where: Base-Base interactions energy: -311.562 where: short stacking energy: -120.580 Base-Backbone interact. energy: -1.189 local terms energy: -130.561719 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -371.971526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.971526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.971526 (E_RNA) where: Base-Base interactions energy: -267.308 where: short stacking energy: -112.019 Base-Backbone interact. energy: 1.056 local terms energy: -105.719761 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -26.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -363.107216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.107216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.107216 (E_RNA) where: Base-Base interactions energy: -241.759 where: short stacking energy: -99.665 Base-Backbone interact. energy: -0.262 local terms energy: -121.086081 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -32.352 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: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -336.211738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.211738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.211738 (E_RNA) where: Base-Base interactions energy: -224.355 where: short stacking energy: -88.424 Base-Backbone interact. energy: -0.599 local terms energy: -111.257082 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -352.013413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.013413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.013413 (E_RNA) where: Base-Base interactions energy: -240.630 where: short stacking energy: -99.537 Base-Backbone interact. energy: -0.180 local terms energy: -111.202925 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -24.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -142.354295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.354295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.354295 (E_RNA) where: Base-Base interactions energy: -58.581 where: short stacking energy: -46.480 Base-Backbone interact. energy: -0.276 local terms energy: -83.496639 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -10.413 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -480.360198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.360198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.360198 (E_RNA) where: Base-Base interactions energy: -334.569 where: short stacking energy: -134.954 Base-Backbone interact. energy: 0.833 local terms energy: -146.624302 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -459.063241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.063241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.063241 (E_RNA) where: Base-Base interactions energy: -328.623 where: short stacking energy: -142.957 Base-Backbone interact. energy: -0.002 local terms energy: -130.437916 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -444.970292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.970292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.970292 (E_RNA) where: Base-Base interactions energy: -316.348 where: short stacking energy: -121.765 Base-Backbone interact. energy: 0.194 local terms energy: -128.816119 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -23.909 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: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -450.552001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.552001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.552001 (E_RNA) where: Base-Base interactions energy: -314.742 where: short stacking energy: -133.733 Base-Backbone interact. energy: -0.001 local terms energy: -135.808800 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -456.065222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.065222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.065222 (E_RNA) where: Base-Base interactions energy: -324.020 where: short stacking energy: -139.620 Base-Backbone interact. energy: -0.307 local terms energy: -131.737910 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -363.687462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.687462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.687462 (E_RNA) where: Base-Base interactions energy: -243.527 where: short stacking energy: -109.343 Base-Backbone interact. energy: -0.083 local terms energy: -120.078161 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -29.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -383.032014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.032014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.032014 (E_RNA) where: Base-Base interactions energy: -260.619 where: short stacking energy: -105.227 Base-Backbone interact. energy: 0.266 local terms energy: -122.679031 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -29.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -331.942745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.942745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.942745 (E_RNA) where: Base-Base interactions energy: -228.615 where: short stacking energy: -102.473 Base-Backbone interact. energy: -0.003 local terms energy: -103.324648 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -28.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -366.503546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.503546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.503546 (E_RNA) where: Base-Base interactions energy: -255.051 where: short stacking energy: -104.349 Base-Backbone interact. energy: -0.654 local terms energy: -110.798649 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -26.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -132.345491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.345491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.345491 (E_RNA) where: Base-Base interactions energy: -51.843 where: short stacking energy: -45.134 Base-Backbone interact. energy: -0.263 local terms energy: -80.239531 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -0.681 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -482.443351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.443351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.443351 (E_RNA) where: Base-Base interactions energy: -337.527 where: short stacking energy: -137.831 Base-Backbone interact. energy: -0.333 local terms energy: -144.583606 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -23.048 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: 498 Temperature: 0.950000 Total energy: -466.298126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.298126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.298126 (E_RNA) where: Base-Base interactions energy: -324.352 where: short stacking energy: -145.240 Base-Backbone interact. energy: -0.295 local terms energy: -141.650861 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -462.667583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.667583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.667583 (E_RNA) where: Base-Base interactions energy: -328.727 where: short stacking energy: -132.053 Base-Backbone interact. energy: -0.048 local terms energy: -133.892385 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -34.676 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: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -446.226701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.226701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.226701 (E_RNA) where: Base-Base interactions energy: -323.554 where: short stacking energy: -132.585 Base-Backbone interact. energy: -0.305 local terms energy: -122.366753 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -35.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -442.116656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.116656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.116656 (E_RNA) where: Base-Base interactions energy: -311.075 where: short stacking energy: -134.623 Base-Backbone interact. energy: -1.034 local terms energy: -130.007404 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -360.560861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.560861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.560861 (E_RNA) where: Base-Base interactions energy: -250.279 where: short stacking energy: -106.905 Base-Backbone interact. energy: 0.472 local terms energy: -110.754315 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -29.899 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: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -351.197344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.197344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.197344 (E_RNA) where: Base-Base interactions energy: -243.623 where: short stacking energy: -104.384 Base-Backbone interact. energy: -0.278 local terms energy: -107.296718 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -14.522 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: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -371.141206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.141206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.141206 (E_RNA) where: Base-Base interactions energy: -250.973 where: short stacking energy: -113.604 Base-Backbone interact. energy: -0.155 local terms energy: -120.013673 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -34.514 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: 9, replica: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -346.550843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.550843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.550843 (E_RNA) where: Base-Base interactions energy: -236.848 where: short stacking energy: -108.367 Base-Backbone interact. energy: -0.256 local terms energy: -109.446547 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -32.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -136.076212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.076212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.076212 (E_RNA) where: Base-Base interactions energy: -57.156 where: short stacking energy: -48.115 Base-Backbone interact. energy: -0.332 local terms energy: -78.588296 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -1.504 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)